Entering Link 1 = C:\G09W\l1.exe PID= 2596. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 12-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Diels_Alder\Endo\Endo_TS_DFT_6_31G_opt.chk ----------------------------------------- # opt=(calcfc,ts,noeigen) rb3lyp/6-31g(d) ----------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ Endo TS DFT 6-31G optimisation ------------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.4558 -1.14694 -0.22174 C -1.45583 1.14691 -0.22173 O -2.00267 -0.00002 0.35193 O -1.86886 2.23994 0.01262 O -1.8688 -2.23998 0.0126 C 2.37779 0.78007 -0.52317 C 2.3778 -0.7801 -0.5231 H 2.34077 1.16899 -1.53183 H 3.30793 1.12929 -0.08722 H 2.34085 -1.16913 -1.53172 H 3.30792 -1.12926 -0.08705 C 0.81734 -0.69805 1.43384 H 0.27304 -1.22602 2.19184 C 0.81736 0.69814 1.43381 H 0.27308 1.22617 2.19179 C -0.34533 -0.68508 -1.08559 H 0.05883 -1.32518 -1.83481 C -0.34535 0.68509 -1.08559 H 0.05876 1.32522 -1.83481 C 1.25391 -1.36018 0.31583 H 1.0932 -2.41929 0.23845 C 1.25394 1.3602 0.31576 H 1.09325 2.41931 0.23833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3941 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1917 calculate D2E/DX2 analytically ! ! R3 R(1,12) 2.8477 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.4808 calculate D2E/DX2 analytically ! ! R5 R(1,20) 2.7707 calculate D2E/DX2 analytically ! ! R6 R(1,21) 2.8858 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3941 calculate D2E/DX2 analytically ! ! R8 R(2,4) 1.1917 calculate D2E/DX2 analytically ! ! R9 R(2,14) 2.8477 calculate D2E/DX2 analytically ! ! R10 R(2,18) 1.4808 calculate D2E/DX2 analytically ! ! R11 R(2,22) 2.7708 calculate D2E/DX2 analytically ! ! R12 R(2,23) 2.8859 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.5602 calculate D2E/DX2 analytically ! ! R14 R(6,8) 1.0817 calculate D2E/DX2 analytically ! ! R15 R(6,9) 1.085 calculate D2E/DX2 analytically ! ! R16 R(6,18) 2.7822 calculate D2E/DX2 analytically ! ! R17 R(6,19) 2.7195 calculate D2E/DX2 analytically ! ! R18 R(6,22) 1.5177 calculate D2E/DX2 analytically ! ! R19 R(7,10) 1.0817 calculate D2E/DX2 analytically ! ! R20 R(7,11) 1.085 calculate D2E/DX2 analytically ! ! R21 R(7,16) 2.7822 calculate D2E/DX2 analytically ! ! R22 R(7,17) 2.7194 calculate D2E/DX2 analytically ! ! R23 R(7,20) 1.5177 calculate D2E/DX2 analytically ! ! R24 R(8,18) 2.7656 calculate D2E/DX2 analytically ! ! R25 R(10,16) 2.7657 calculate D2E/DX2 analytically ! ! R26 R(12,13) 1.0722 calculate D2E/DX2 analytically ! ! R27 R(12,14) 1.3962 calculate D2E/DX2 analytically ! ! R28 R(12,16) 2.7748 calculate D2E/DX2 analytically ! ! R29 R(12,20) 1.3708 calculate D2E/DX2 analytically ! ! R30 R(14,15) 1.0722 calculate D2E/DX2 analytically ! ! R31 R(14,18) 2.7748 calculate D2E/DX2 analytically ! ! R32 R(14,22) 1.3708 calculate D2E/DX2 analytically ! ! R33 R(16,17) 1.0651 calculate D2E/DX2 analytically ! ! R34 R(16,18) 1.3702 calculate D2E/DX2 analytically ! ! R35 R(16,20) 2.231 calculate D2E/DX2 analytically ! ! R36 R(16,21) 2.6134 calculate D2E/DX2 analytically ! ! R37 R(17,20) 2.4606 calculate D2E/DX2 analytically ! ! R38 R(18,19) 1.0651 calculate D2E/DX2 analytically ! ! R39 R(18,22) 2.231 calculate D2E/DX2 analytically ! ! R40 R(18,23) 2.6134 calculate D2E/DX2 analytically ! ! R41 R(19,22) 2.4606 calculate D2E/DX2 analytically ! ! R42 R(20,21) 1.074 calculate D2E/DX2 analytically ! ! R43 R(22,23) 1.074 calculate D2E/DX2 analytically ! ! A1 A(3,1,5) 122.5269 calculate D2E/DX2 analytically ! ! A2 A(3,1,12) 86.802 calculate D2E/DX2 analytically ! ! A3 A(3,1,16) 106.1188 calculate D2E/DX2 analytically ! ! A4 A(3,1,20) 111.5372 calculate D2E/DX2 analytically ! ! A5 A(3,1,21) 130.0592 calculate D2E/DX2 analytically ! ! A6 A(5,1,12) 107.8717 calculate D2E/DX2 analytically ! ! A7 A(5,1,16) 131.3515 calculate D2E/DX2 analytically ! ! A8 A(5,1,20) 103.3078 calculate D2E/DX2 analytically ! ! A9 A(5,1,21) 82.5515 calculate D2E/DX2 analytically ! ! A10 A(12,1,21) 43.2587 calculate D2E/DX2 analytically ! ! A11 A(3,2,4) 122.5267 calculate D2E/DX2 analytically ! ! A12 A(3,2,14) 86.8039 calculate D2E/DX2 analytically ! ! A13 A(3,2,18) 106.1191 calculate D2E/DX2 analytically ! ! A14 A(3,2,22) 111.5381 calculate D2E/DX2 analytically ! ! A15 A(3,2,23) 130.0605 calculate D2E/DX2 analytically ! ! A16 A(4,2,14) 107.8706 calculate D2E/DX2 analytically ! ! A17 A(4,2,18) 131.3514 calculate D2E/DX2 analytically ! ! A18 A(4,2,22) 103.3086 calculate D2E/DX2 analytically ! ! A19 A(4,2,23) 82.553 calculate D2E/DX2 analytically ! ! A20 A(14,2,23) 43.2581 calculate D2E/DX2 analytically ! ! A21 A(1,3,2) 110.7092 calculate D2E/DX2 analytically ! ! A22 A(7,6,8) 111.0759 calculate D2E/DX2 analytically ! ! A23 A(7,6,9) 108.7742 calculate D2E/DX2 analytically ! ! A24 A(7,6,18) 88.0448 calculate D2E/DX2 analytically ! ! A25 A(7,6,19) 101.5658 calculate D2E/DX2 analytically ! ! A26 A(7,6,22) 112.4717 calculate D2E/DX2 analytically ! ! A27 A(8,6,9) 106.7557 calculate D2E/DX2 analytically ! ! A28 A(8,6,19) 56.5632 calculate D2E/DX2 analytically ! ! A29 A(8,6,22) 110.6506 calculate D2E/DX2 analytically ! ! A30 A(9,6,18) 158.6378 calculate D2E/DX2 analytically ! ! A31 A(9,6,19) 149.3543 calculate D2E/DX2 analytically ! ! A32 A(9,6,22) 106.8393 calculate D2E/DX2 analytically ! ! A33 A(6,7,10) 111.0761 calculate D2E/DX2 analytically ! ! A34 A(6,7,11) 108.7742 calculate D2E/DX2 analytically ! ! A35 A(6,7,16) 88.0418 calculate D2E/DX2 analytically ! ! A36 A(6,7,17) 101.5607 calculate D2E/DX2 analytically ! ! A37 A(6,7,20) 112.4718 calculate D2E/DX2 analytically ! ! A38 A(10,7,11) 106.7556 calculate D2E/DX2 analytically ! ! A39 A(10,7,17) 56.5655 calculate D2E/DX2 analytically ! ! A40 A(10,7,20) 110.6509 calculate D2E/DX2 analytically ! ! A41 A(11,7,16) 158.6389 calculate D2E/DX2 analytically ! ! A42 A(11,7,17) 149.3594 calculate D2E/DX2 analytically ! ! A43 A(11,7,20) 106.8388 calculate D2E/DX2 analytically ! ! A44 A(1,12,13) 85.8807 calculate D2E/DX2 analytically ! ! A45 A(1,12,14) 99.0691 calculate D2E/DX2 analytically ! ! A46 A(13,12,14) 119.5017 calculate D2E/DX2 analytically ! ! A47 A(13,12,16) 115.5625 calculate D2E/DX2 analytically ! ! A48 A(13,12,20) 120.0291 calculate D2E/DX2 analytically ! ! A49 A(14,12,16) 89.7312 calculate D2E/DX2 analytically ! ! A50 A(14,12,20) 118.8825 calculate D2E/DX2 analytically ! ! A51 A(2,14,12) 99.0671 calculate D2E/DX2 analytically ! ! A52 A(2,14,15) 85.8804 calculate D2E/DX2 analytically ! ! A53 A(12,14,15) 119.5017 calculate D2E/DX2 analytically ! ! A54 A(12,14,18) 89.7315 calculate D2E/DX2 analytically ! ! A55 A(12,14,22) 118.8827 calculate D2E/DX2 analytically ! ! A56 A(15,14,18) 115.5618 calculate D2E/DX2 analytically ! ! A57 A(15,14,22) 120.0289 calculate D2E/DX2 analytically ! ! A58 A(1,16,7) 127.2574 calculate D2E/DX2 analytically ! ! A59 A(1,16,10) 140.1645 calculate D2E/DX2 analytically ! ! A60 A(1,16,17) 120.4967 calculate D2E/DX2 analytically ! ! A61 A(1,16,18) 108.173 calculate D2E/DX2 analytically ! ! A62 A(7,16,12) 53.5703 calculate D2E/DX2 analytically ! ! A63 A(7,16,18) 91.9581 calculate D2E/DX2 analytically ! ! A64 A(7,16,21) 48.4068 calculate D2E/DX2 analytically ! ! A65 A(10,16,12) 74.8513 calculate D2E/DX2 analytically ! ! A66 A(10,16,17) 54.0406 calculate D2E/DX2 analytically ! ! A67 A(10,16,18) 100.0808 calculate D2E/DX2 analytically ! ! A68 A(10,16,20) 49.6192 calculate D2E/DX2 analytically ! ! A69 A(10,16,21) 55.3168 calculate D2E/DX2 analytically ! ! A70 A(12,16,17) 118.4825 calculate D2E/DX2 analytically ! ! A71 A(12,16,18) 90.268 calculate D2E/DX2 analytically ! ! A72 A(12,16,21) 46.0723 calculate D2E/DX2 analytically ! ! A73 A(17,16,18) 126.9412 calculate D2E/DX2 analytically ! ! A74 A(17,16,21) 75.4461 calculate D2E/DX2 analytically ! ! A75 A(18,16,20) 107.6144 calculate D2E/DX2 analytically ! ! A76 A(18,16,21) 131.574 calculate D2E/DX2 analytically ! ! A77 A(2,18,6) 127.2597 calculate D2E/DX2 analytically ! ! A78 A(2,18,8) 140.1695 calculate D2E/DX2 analytically ! ! A79 A(2,18,16) 108.1731 calculate D2E/DX2 analytically ! ! A80 A(2,18,19) 120.4958 calculate D2E/DX2 analytically ! ! A81 A(6,18,14) 53.5708 calculate D2E/DX2 analytically ! ! A82 A(6,18,16) 91.9554 calculate D2E/DX2 analytically ! ! A83 A(6,18,23) 48.407 calculate D2E/DX2 analytically ! ! A84 A(8,18,14) 74.8524 calculate D2E/DX2 analytically ! ! A85 A(8,18,16) 100.0761 calculate D2E/DX2 analytically ! ! A86 A(8,18,19) 54.0429 calculate D2E/DX2 analytically ! ! A87 A(8,18,22) 49.6203 calculate D2E/DX2 analytically ! ! A88 A(8,18,23) 55.3182 calculate D2E/DX2 analytically ! ! A89 A(14,18,16) 90.2692 calculate D2E/DX2 analytically ! ! A90 A(14,18,19) 118.4819 calculate D2E/DX2 analytically ! ! A91 A(14,18,23) 46.0726 calculate D2E/DX2 analytically ! ! A92 A(16,18,19) 126.9416 calculate D2E/DX2 analytically ! ! A93 A(16,18,22) 107.6137 calculate D2E/DX2 analytically ! ! A94 A(16,18,23) 131.5736 calculate D2E/DX2 analytically ! ! A95 A(19,18,23) 75.444 calculate D2E/DX2 analytically ! ! A96 A(1,20,7) 125.9835 calculate D2E/DX2 analytically ! ! A97 A(1,20,17) 49.7853 calculate D2E/DX2 analytically ! ! A98 A(7,20,12) 120.137 calculate D2E/DX2 analytically ! ! A99 A(7,20,21) 116.6081 calculate D2E/DX2 analytically ! ! A100 A(12,20,17) 123.4572 calculate D2E/DX2 analytically ! ! A101 A(12,20,21) 119.1722 calculate D2E/DX2 analytically ! ! A102 A(17,20,21) 83.0143 calculate D2E/DX2 analytically ! ! A103 A(2,22,6) 125.9826 calculate D2E/DX2 analytically ! ! A104 A(2,22,19) 49.7846 calculate D2E/DX2 analytically ! ! A105 A(6,22,14) 120.1377 calculate D2E/DX2 analytically ! ! A106 A(6,22,23) 116.6079 calculate D2E/DX2 analytically ! ! A107 A(14,22,19) 123.4568 calculate D2E/DX2 analytically ! ! A108 A(14,22,23) 119.1719 calculate D2E/DX2 analytically ! ! A109 A(19,22,23) 83.0125 calculate D2E/DX2 analytically ! ! D1 D(5,1,3,2) -172.1491 calculate D2E/DX2 analytically ! ! D2 D(12,1,3,2) 78.648 calculate D2E/DX2 analytically ! ! D3 D(16,1,3,2) 8.3967 calculate D2E/DX2 analytically ! ! D4 D(20,1,3,2) 64.8135 calculate D2E/DX2 analytically ! ! D5 D(21,1,3,2) 78.2566 calculate D2E/DX2 analytically ! ! D6 D(3,1,12,13) 84.8758 calculate D2E/DX2 analytically ! ! D7 D(3,1,12,14) -34.3649 calculate D2E/DX2 analytically ! ! D8 D(5,1,12,13) -38.3418 calculate D2E/DX2 analytically ! ! D9 D(5,1,12,14) -157.5826 calculate D2E/DX2 analytically ! ! D10 D(21,1,12,13) -95.5613 calculate D2E/DX2 analytically ! ! D11 D(21,1,12,14) 145.198 calculate D2E/DX2 analytically ! ! D12 D(3,1,16,7) 102.1367 calculate D2E/DX2 analytically ! ! D13 D(3,1,16,10) 127.9159 calculate D2E/DX2 analytically ! ! D14 D(3,1,16,17) -163.052 calculate D2E/DX2 analytically ! ! D15 D(3,1,16,18) -5.0128 calculate D2E/DX2 analytically ! ! D16 D(5,1,16,7) -77.2503 calculate D2E/DX2 analytically ! ! D17 D(5,1,16,10) -51.4711 calculate D2E/DX2 analytically ! ! D18 D(5,1,16,17) 17.5611 calculate D2E/DX2 analytically ! ! D19 D(5,1,16,18) 175.6003 calculate D2E/DX2 analytically ! ! D20 D(3,1,20,7) -89.072 calculate D2E/DX2 analytically ! ! D21 D(3,1,20,17) -123.7332 calculate D2E/DX2 analytically ! ! D22 D(5,1,20,7) 137.5068 calculate D2E/DX2 analytically ! ! D23 D(5,1,20,17) 102.8455 calculate D2E/DX2 analytically ! ! D24 D(4,2,3,1) 172.1491 calculate D2E/DX2 analytically ! ! D25 D(14,2,3,1) -78.6479 calculate D2E/DX2 analytically ! ! D26 D(18,2,3,1) -8.3965 calculate D2E/DX2 analytically ! ! D27 D(22,2,3,1) -64.8116 calculate D2E/DX2 analytically ! ! D28 D(23,2,3,1) -78.253 calculate D2E/DX2 analytically ! ! D29 D(3,2,14,12) 34.3603 calculate D2E/DX2 analytically ! ! D30 D(3,2,14,15) -84.8803 calculate D2E/DX2 analytically ! ! D31 D(4,2,14,12) 157.5783 calculate D2E/DX2 analytically ! ! D32 D(4,2,14,15) 38.3377 calculate D2E/DX2 analytically ! ! D33 D(23,2,14,12) -145.1986 calculate D2E/DX2 analytically ! ! D34 D(23,2,14,15) 95.5608 calculate D2E/DX2 analytically ! ! D35 D(3,2,18,6) -102.135 calculate D2E/DX2 analytically ! ! D36 D(3,2,18,8) -127.9138 calculate D2E/DX2 analytically ! ! D37 D(3,2,18,16) 5.0122 calculate D2E/DX2 analytically ! ! D38 D(3,2,18,19) 163.0506 calculate D2E/DX2 analytically ! ! D39 D(4,2,18,6) 77.2522 calculate D2E/DX2 analytically ! ! D40 D(4,2,18,8) 51.4733 calculate D2E/DX2 analytically ! ! D41 D(4,2,18,16) -175.6006 calculate D2E/DX2 analytically ! ! D42 D(4,2,18,19) -17.5623 calculate D2E/DX2 analytically ! ! D43 D(3,2,22,6) 89.0669 calculate D2E/DX2 analytically ! ! D44 D(3,2,22,19) 123.7333 calculate D2E/DX2 analytically ! ! D45 D(4,2,22,6) -137.5108 calculate D2E/DX2 analytically ! ! D46 D(4,2,22,19) -102.8444 calculate D2E/DX2 analytically ! ! D47 D(8,6,7,10) 0.0038 calculate D2E/DX2 analytically ! ! D48 D(8,6,7,11) 117.2183 calculate D2E/DX2 analytically ! ! D49 D(8,6,7,16) -76.2274 calculate D2E/DX2 analytically ! ! D50 D(8,6,7,17) -58.4035 calculate D2E/DX2 analytically ! ! D51 D(8,6,7,20) -124.6367 calculate D2E/DX2 analytically ! ! D52 D(9,6,7,10) -117.2107 calculate D2E/DX2 analytically ! ! D53 D(9,6,7,11) 0.0038 calculate D2E/DX2 analytically ! ! D54 D(9,6,7,16) 166.558 calculate D2E/DX2 analytically ! ! D55 D(9,6,7,17) -175.618 calculate D2E/DX2 analytically ! ! D56 D(9,6,7,20) 118.1488 calculate D2E/DX2 analytically ! ! D57 D(18,6,7,10) 76.2327 calculate D2E/DX2 analytically ! ! D58 D(18,6,7,11) -166.5528 calculate D2E/DX2 analytically ! ! D59 D(18,6,7,16) 0.0015 calculate D2E/DX2 analytically ! ! D60 D(18,6,7,17) 17.8254 calculate D2E/DX2 analytically ! ! D61 D(18,6,7,20) -48.4078 calculate D2E/DX2 analytically ! ! D62 D(19,6,7,10) 58.4102 calculate D2E/DX2 analytically ! ! D63 D(19,6,7,11) 175.6247 calculate D2E/DX2 analytically ! ! D64 D(19,6,7,16) -17.8211 calculate D2E/DX2 analytically ! ! D65 D(19,6,7,17) 0.0029 calculate D2E/DX2 analytically ! ! D66 D(19,6,7,20) -66.2303 calculate D2E/DX2 analytically ! ! D67 D(22,6,7,10) 124.6437 calculate D2E/DX2 analytically ! ! D68 D(22,6,7,11) -118.1418 calculate D2E/DX2 analytically ! ! D69 D(22,6,7,16) 48.4125 calculate D2E/DX2 analytically ! ! D70 D(22,6,7,17) 66.2364 calculate D2E/DX2 analytically ! ! D71 D(22,6,7,20) 0.0032 calculate D2E/DX2 analytically ! ! D72 D(7,6,18,2) 114.7097 calculate D2E/DX2 analytically ! ! D73 D(7,6,18,14) 88.8879 calculate D2E/DX2 analytically ! ! D74 D(7,6,18,16) -0.003 calculate D2E/DX2 analytically ! ! D75 D(7,6,18,23) 149.0337 calculate D2E/DX2 analytically ! ! D76 D(9,6,18,2) -28.1133 calculate D2E/DX2 analytically ! ! D77 D(9,6,18,14) -53.935 calculate D2E/DX2 analytically ! ! D78 D(9,6,18,16) -142.826 calculate D2E/DX2 analytically ! ! D79 D(9,6,18,23) 6.2107 calculate D2E/DX2 analytically ! ! D80 D(7,6,22,2) -66.2181 calculate D2E/DX2 analytically ! ! D81 D(7,6,22,14) 32.3744 calculate D2E/DX2 analytically ! ! D82 D(7,6,22,23) -170.5224 calculate D2E/DX2 analytically ! ! D83 D(8,6,22,2) 58.6555 calculate D2E/DX2 analytically ! ! D84 D(8,6,22,14) 157.2479 calculate D2E/DX2 analytically ! ! D85 D(8,6,22,23) -45.6489 calculate D2E/DX2 analytically ! ! D86 D(9,6,22,2) 174.5017 calculate D2E/DX2 analytically ! ! D87 D(9,6,22,14) -86.9058 calculate D2E/DX2 analytically ! ! D88 D(9,6,22,23) 70.1974 calculate D2E/DX2 analytically ! ! D89 D(6,7,16,1) -114.717 calculate D2E/DX2 analytically ! ! D90 D(6,7,16,12) -88.8905 calculate D2E/DX2 analytically ! ! D91 D(6,7,16,18) -0.003 calculate D2E/DX2 analytically ! ! D92 D(6,7,16,21) -149.0363 calculate D2E/DX2 analytically ! ! D93 D(11,7,16,1) 28.0966 calculate D2E/DX2 analytically ! ! D94 D(11,7,16,12) 53.9231 calculate D2E/DX2 analytically ! ! D95 D(11,7,16,18) 142.8106 calculate D2E/DX2 analytically ! ! D96 D(11,7,16,21) -6.2227 calculate D2E/DX2 analytically ! ! D97 D(6,7,20,1) 66.2159 calculate D2E/DX2 analytically ! ! D98 D(6,7,20,12) -32.3793 calculate D2E/DX2 analytically ! ! D99 D(6,7,20,21) 170.5182 calculate D2E/DX2 analytically ! ! D100 D(10,7,20,1) -58.6581 calculate D2E/DX2 analytically ! ! D101 D(10,7,20,12) -157.2533 calculate D2E/DX2 analytically ! ! D102 D(10,7,20,21) 45.6442 calculate D2E/DX2 analytically ! ! D103 D(11,7,20,1) -174.5042 calculate D2E/DX2 analytically ! ! D104 D(11,7,20,12) 86.9006 calculate D2E/DX2 analytically ! ! D105 D(11,7,20,21) -70.2019 calculate D2E/DX2 analytically ! ! D106 D(1,12,14,2) 0.0019 calculate D2E/DX2 analytically ! ! D107 D(1,12,14,15) 90.3863 calculate D2E/DX2 analytically ! ! D108 D(1,12,14,18) -29.1595 calculate D2E/DX2 analytically ! ! D109 D(1,12,14,22) -75.2624 calculate D2E/DX2 analytically ! ! D110 D(13,12,14,2) -90.3841 calculate D2E/DX2 analytically ! ! D111 D(13,12,14,15) 0.0004 calculate D2E/DX2 analytically ! ! D112 D(13,12,14,18) -119.5454 calculate D2E/DX2 analytically ! ! D113 D(13,12,14,22) -165.6483 calculate D2E/DX2 analytically ! ! D114 D(16,12,14,2) 29.1624 calculate D2E/DX2 analytically ! ! D115 D(16,12,14,15) 119.5469 calculate D2E/DX2 analytically ! ! D116 D(16,12,14,18) 0.0011 calculate D2E/DX2 analytically ! ! D117 D(16,12,14,22) -46.1018 calculate D2E/DX2 analytically ! ! D118 D(20,12,14,2) 75.265 calculate D2E/DX2 analytically ! ! D119 D(20,12,14,15) 165.6494 calculate D2E/DX2 analytically ! ! D120 D(20,12,14,18) 46.1036 calculate D2E/DX2 analytically ! ! D121 D(20,12,14,22) 0.0007 calculate D2E/DX2 analytically ! ! D122 D(13,12,16,7) -144.8341 calculate D2E/DX2 analytically ! ! D123 D(13,12,16,10) -136.696 calculate D2E/DX2 analytically ! ! D124 D(13,12,16,17) -103.732 calculate D2E/DX2 analytically ! ! D125 D(13,12,16,18) 122.93 calculate D2E/DX2 analytically ! ! D126 D(13,12,16,21) -80.5965 calculate D2E/DX2 analytically ! ! D127 D(14,12,16,7) 92.2337 calculate D2E/DX2 analytically ! ! D128 D(14,12,16,10) 100.3718 calculate D2E/DX2 analytically ! ! D129 D(14,12,16,17) 133.3358 calculate D2E/DX2 analytically ! ! D130 D(14,12,16,18) -0.0023 calculate D2E/DX2 analytically ! ! D131 D(14,12,16,21) 156.4713 calculate D2E/DX2 analytically ! ! D132 D(13,12,20,7) -160.0175 calculate D2E/DX2 analytically ! ! D133 D(13,12,20,17) 98.1542 calculate D2E/DX2 analytically ! ! D134 D(13,12,20,21) -3.4963 calculate D2E/DX2 analytically ! ! D135 D(14,12,20,7) 34.4109 calculate D2E/DX2 analytically ! ! D136 D(14,12,20,17) -67.4174 calculate D2E/DX2 analytically ! ! D137 D(14,12,20,21) -169.068 calculate D2E/DX2 analytically ! ! D138 D(12,14,18,6) -92.234 calculate D2E/DX2 analytically ! ! D139 D(12,14,18,8) -100.371 calculate D2E/DX2 analytically ! ! D140 D(12,14,18,16) -0.0023 calculate D2E/DX2 analytically ! ! D141 D(12,14,18,19) -133.3413 calculate D2E/DX2 analytically ! ! D142 D(12,14,18,23) -156.4714 calculate D2E/DX2 analytically ! ! D143 D(15,14,18,6) 144.8339 calculate D2E/DX2 analytically ! ! D144 D(15,14,18,8) 136.6969 calculate D2E/DX2 analytically ! ! D145 D(15,14,18,16) -122.9343 calculate D2E/DX2 analytically ! ! D146 D(15,14,18,19) 103.7266 calculate D2E/DX2 analytically ! ! D147 D(15,14,18,23) 80.5966 calculate D2E/DX2 analytically ! ! D148 D(12,14,22,6) -34.4103 calculate D2E/DX2 analytically ! ! D149 D(12,14,22,19) 67.4205 calculate D2E/DX2 analytically ! ! D150 D(12,14,22,23) 169.0679 calculate D2E/DX2 analytically ! ! D151 D(15,14,22,6) 160.0184 calculate D2E/DX2 analytically ! ! D152 D(15,14,22,19) -98.1509 calculate D2E/DX2 analytically ! ! D153 D(15,14,22,23) 3.4966 calculate D2E/DX2 analytically ! ! D154 D(20,16,17,7) -30.3054 calculate D2E/DX2 analytically ! ! D155 D(1,16,18,2) 0.0004 calculate D2E/DX2 analytically ! ! D156 D(1,16,18,6) 130.451 calculate D2E/DX2 analytically ! ! D157 D(1,16,18,8) 151.5526 calculate D2E/DX2 analytically ! ! D158 D(1,16,18,14) 76.8939 calculate D2E/DX2 analytically ! ! D159 D(1,16,18,19) -156.2217 calculate D2E/DX2 analytically ! ! D160 D(1,16,18,22) 100.8947 calculate D2E/DX2 analytically ! ! D161 D(1,16,18,23) 99.498 calculate D2E/DX2 analytically ! ! D162 D(7,16,18,2) -130.4489 calculate D2E/DX2 analytically ! ! D163 D(7,16,18,6) 0.0017 calculate D2E/DX2 analytically ! ! D164 D(7,16,18,8) 21.1034 calculate D2E/DX2 analytically ! ! D165 D(7,16,18,14) -53.5554 calculate D2E/DX2 analytically ! ! D166 D(7,16,18,19) 73.329 calculate D2E/DX2 analytically ! ! D167 D(7,16,18,22) -29.5546 calculate D2E/DX2 analytically ! ! D168 D(7,16,18,23) -30.9512 calculate D2E/DX2 analytically ! ! D169 D(10,16,18,2) -151.5496 calculate D2E/DX2 analytically ! ! D170 D(10,16,18,6) -21.099 calculate D2E/DX2 analytically ! ! D171 D(10,16,18,8) 0.0027 calculate D2E/DX2 analytically ! ! D172 D(10,16,18,14) -74.6561 calculate D2E/DX2 analytically ! ! D173 D(10,16,18,19) 52.2283 calculate D2E/DX2 analytically ! ! D174 D(10,16,18,22) -50.6552 calculate D2E/DX2 analytically ! ! D175 D(10,16,18,23) -52.0519 calculate D2E/DX2 analytically ! ! D176 D(12,16,18,2) -76.8924 calculate D2E/DX2 analytically ! ! D177 D(12,16,18,6) 53.5582 calculate D2E/DX2 analytically ! ! D178 D(12,16,18,8) 74.6599 calculate D2E/DX2 analytically ! ! D179 D(12,16,18,14) 0.0011 calculate D2E/DX2 analytically ! ! D180 D(12,16,18,19) 126.8855 calculate D2E/DX2 analytically ! ! D181 D(12,16,18,22) 24.0019 calculate D2E/DX2 analytically ! ! D182 D(12,16,18,23) 22.6053 calculate D2E/DX2 analytically ! ! D183 D(17,16,18,2) 156.2237 calculate D2E/DX2 analytically ! ! D184 D(17,16,18,6) -73.3257 calculate D2E/DX2 analytically ! ! D185 D(17,16,18,8) -52.224 calculate D2E/DX2 analytically ! ! D186 D(17,16,18,14) -126.8827 calculate D2E/DX2 analytically ! ! D187 D(17,16,18,19) 0.0016 calculate D2E/DX2 analytically ! ! D188 D(17,16,18,22) -102.8819 calculate D2E/DX2 analytically ! ! D189 D(17,16,18,23) -104.2786 calculate D2E/DX2 analytically ! ! D190 D(20,16,18,2) -100.8915 calculate D2E/DX2 analytically ! ! D191 D(20,16,18,6) 29.5591 calculate D2E/DX2 analytically ! ! D192 D(20,16,18,8) 50.6607 calculate D2E/DX2 analytically ! ! D193 D(20,16,18,14) -23.998 calculate D2E/DX2 analytically ! ! D194 D(20,16,18,19) 102.8864 calculate D2E/DX2 analytically ! ! D195 D(20,16,18,22) 0.0028 calculate D2E/DX2 analytically ! ! D196 D(20,16,18,23) -1.3939 calculate D2E/DX2 analytically ! ! D197 D(21,16,18,2) -99.4924 calculate D2E/DX2 analytically ! ! D198 D(21,16,18,6) 30.9582 calculate D2E/DX2 analytically ! ! D199 D(21,16,18,8) 52.0599 calculate D2E/DX2 analytically ! ! D200 D(21,16,18,14) -22.5988 calculate D2E/DX2 analytically ! ! D201 D(21,16,18,19) 104.2855 calculate D2E/DX2 analytically ! ! D202 D(21,16,18,22) 1.402 calculate D2E/DX2 analytically ! ! D203 D(21,16,18,23) 0.0053 calculate D2E/DX2 analytically ! ! D204 D(20,16,21,1) 113.0774 calculate D2E/DX2 analytically ! ! D205 D(22,18,19,6) 30.3065 calculate D2E/DX2 analytically ! ! D206 D(22,18,23,2) -113.0748 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455800 -1.146937 -0.221741 2 6 0 -1.455828 1.146909 -0.221730 3 8 0 -2.002667 -0.000020 0.351927 4 8 0 -1.868857 2.239942 0.012621 5 8 0 -1.868802 -2.239981 0.012600 6 6 0 2.377785 0.780068 -0.523173 7 6 0 2.377798 -0.780104 -0.523096 8 1 0 2.340768 1.168994 -1.531830 9 1 0 3.307932 1.129286 -0.087221 10 1 0 2.340854 -1.169132 -1.531715 11 1 0 3.307922 -1.129263 -0.087048 12 6 0 0.817343 -0.698051 1.433840 13 1 0 0.273044 -1.226023 2.191844 14 6 0 0.817363 0.698141 1.433805 15 1 0 0.273084 1.226166 2.191787 16 6 0 -0.345329 -0.685082 -1.085592 17 1 0 0.058828 -1.325181 -1.834807 18 6 0 -0.345351 0.685093 -1.085588 19 1 0 0.058763 1.325216 -1.834809 20 6 0 1.253911 -1.360178 0.315826 21 1 0 1.093196 -2.419286 0.238447 22 6 0 1.253935 1.360204 0.315755 23 1 0 1.093245 2.419313 0.238332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293846 0.000000 3 O 1.394122 1.394117 0.000000 4 O 3.420013 1.191736 2.269463 0.000000 5 O 1.191735 3.420012 2.269469 4.479923 0.000000 6 C 4.301230 3.862904 4.534611 4.522419 5.238440 7 C 3.862882 4.301266 4.534608 5.238487 4.522369 8 H 4.636140 4.016340 4.876532 4.610119 5.632660 9 H 5.281328 4.765691 5.447077 5.295533 6.177418 10 H 4.016355 4.636259 4.876587 5.632799 4.610079 11 H 4.765659 5.281327 5.447040 6.177420 5.295479 12 C 2.847741 3.363346 3.100039 4.226977 3.407763 13 H 2.969941 3.800677 3.172891 4.620570 3.219428 14 C 3.363393 2.847734 3.100074 3.407740 4.227040 15 H 3.800760 2.969930 3.172958 3.219382 4.620682 16 C 1.480775 2.309904 2.298378 3.476057 2.438177 17 H 2.219876 3.317745 3.284451 4.454106 2.822327 18 C 2.309905 1.480771 2.298375 2.438173 3.476058 19 H 3.317745 2.219866 3.284442 2.822311 4.454106 20 C 2.770737 3.730568 3.529396 4.775403 3.258425 21 H 2.885832 4.407611 3.930661 5.525682 2.976002 22 C 3.730593 2.770776 3.529444 3.258475 4.775429 23 H 4.407657 2.885904 3.930744 2.976099 5.525731 6 7 8 9 10 6 C 0.000000 7 C 1.560172 0.000000 8 H 1.081676 2.194971 0.000000 9 H 1.084980 2.168157 1.738930 0.000000 10 H 2.194972 1.081675 2.338126 2.881758 0.000000 11 H 2.168157 1.084980 2.881799 2.258549 1.738929 12 C 2.906839 2.504267 3.821241 3.443228 3.367123 13 H 3.978147 3.464063 4.886444 4.466784 4.259574 14 C 2.504275 2.906824 3.367114 2.949973 3.821262 15 H 3.464070 3.978131 4.259567 3.796520 4.886470 16 C 3.142981 2.782239 3.294214 4.199404 2.765666 17 H 3.395588 2.719433 3.394106 4.431156 2.307349 18 C 2.782229 3.143046 2.765597 3.813203 3.294370 19 H 2.719456 3.395716 2.307325 3.694530 3.394345 20 C 2.558841 1.517695 3.315389 3.252519 2.152057 21 H 3.530736 2.217446 4.191190 4.195650 2.500602 22 C 1.517695 2.558839 2.152054 2.105853 3.315430 23 H 2.217444 3.530739 2.500617 2.583601 4.191245 11 12 13 14 15 11 H 0.000000 12 C 2.949920 0.000000 13 H 3.796471 1.072187 0.000000 14 C 3.443150 1.396192 2.138531 0.000000 15 H 4.466696 2.138530 2.452189 1.072188 0.000000 16 C 3.813218 2.774799 3.378844 3.100406 3.844023 17 H 3.694544 3.413604 4.033564 3.918294 4.771660 18 C 4.199449 3.100397 3.844000 2.774782 3.378818 19 H 4.431272 3.918306 4.771653 3.413581 4.033512 20 C 2.105847 1.370751 2.121212 2.382673 3.342219 21 H 2.583625 2.113696 2.431519 3.350122 4.216330 22 C 3.252470 2.382675 3.342219 1.370751 2.121210 23 H 4.195600 3.350122 4.216327 2.113693 2.431512 16 17 18 19 20 16 C 0.000000 17 H 1.065079 0.000000 18 C 1.370175 2.183092 0.000000 19 H 2.183097 2.650397 1.065081 0.000000 20 C 2.230985 2.460624 2.950379 3.642108 0.000000 21 H 2.613407 2.562297 3.668740 4.403378 1.074024 22 C 2.950358 3.642045 2.230976 2.460607 2.720382 23 H 3.668724 4.403312 2.613397 2.562248 3.783698 21 22 23 21 H 0.000000 22 C 3.783696 0.000000 23 H 4.838599 1.074024 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455800 1.146937 -0.221741 2 6 0 1.455828 -1.146909 -0.221730 3 8 0 2.002667 0.000020 0.351927 4 8 0 1.868857 -2.239942 0.012621 5 8 0 1.868802 2.239981 0.012600 6 6 0 -2.377785 -0.780068 -0.523173 7 6 0 -2.377798 0.780104 -0.523096 8 1 0 -2.340768 -1.168994 -1.531830 9 1 0 -3.307932 -1.129285 -0.087221 10 1 0 -2.340854 1.169132 -1.531715 11 1 0 -3.307922 1.129264 -0.087048 12 6 0 -0.817343 0.698051 1.433840 13 1 0 -0.273044 1.226023 2.191844 14 6 0 -0.817363 -0.698141 1.433805 15 1 0 -0.273084 -1.226166 2.191787 16 6 0 0.345329 0.685082 -1.085592 17 1 0 -0.058828 1.325181 -1.834807 18 6 0 0.345351 -0.685093 -1.085588 19 1 0 -0.058763 -1.325216 -1.834809 20 6 0 -1.253911 1.360178 0.315826 21 1 0 -1.093196 2.419286 0.238447 22 6 0 -1.253935 -1.360204 0.315755 23 1 0 -1.093246 -2.419313 0.238332 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366220 0.8949703 0.6725054 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6802895821 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678788174 A.U. after 16 cycles Convg = 0.3383D-08 -V/T = 2.0083 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 66 vectors produced by pass 0 Test12= 1.10D-10 1.39D-07 XBig12= 2.35D-01 1.56D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-10 1.39D-07 XBig12= 2.22D-01 1.81D-01. 66 vectors produced by pass 2 Test12= 1.10D-10 1.39D-07 XBig12= 2.37D-03 9.24D-03. 66 vectors produced by pass 3 Test12= 1.10D-10 1.39D-07 XBig12= 2.23D-05 6.23D-04. 45 vectors produced by pass 4 Test12= 1.10D-10 1.39D-07 XBig12= 8.05D-08 3.90D-05. 4 vectors produced by pass 5 Test12= 1.10D-10 1.39D-07 XBig12= 1.41D-10 1.52D-06. Inverted reduced A of dimension 313 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20013 -19.14575 -19.14575 -10.32302 -10.32301 Alpha occ. eigenvalues -- -10.22633 -10.22631 -10.21997 -10.21930 -10.21327 Alpha occ. eigenvalues -- -10.21310 -10.20292 -10.20237 -1.12529 -1.06313 Alpha occ. eigenvalues -- -1.02431 -0.87758 -0.81785 -0.77428 -0.77397 Alpha occ. eigenvalues -- -0.68648 -0.64476 -0.62461 -0.61850 -0.57775 Alpha occ. eigenvalues -- -0.53886 -0.50472 -0.49857 -0.49311 -0.47310 Alpha occ. eigenvalues -- -0.46298 -0.44651 -0.44175 -0.43783 -0.42890 Alpha occ. eigenvalues -- -0.41870 -0.40369 -0.38769 -0.38453 -0.36511 Alpha occ. eigenvalues -- -0.35729 -0.34462 -0.31849 -0.29897 -0.27372 Alpha occ. eigenvalues -- -0.26678 -0.24333 Alpha virt. eigenvalues -- -0.06090 -0.04632 0.02067 0.05584 0.06114 Alpha virt. eigenvalues -- 0.10097 0.10815 0.11090 0.12746 0.14260 Alpha virt. eigenvalues -- 0.14527 0.15842 0.16911 0.17934 0.18460 Alpha virt. eigenvalues -- 0.20350 0.21535 0.22561 0.22941 0.25529 Alpha virt. eigenvalues -- 0.27805 0.28809 0.31084 0.32828 0.39864 Alpha virt. eigenvalues -- 0.40595 0.42740 0.45271 0.45844 0.46938 Alpha virt. eigenvalues -- 0.48034 0.50266 0.52592 0.53949 0.54486 Alpha virt. eigenvalues -- 0.55808 0.57488 0.57537 0.59762 0.62465 Alpha virt. eigenvalues -- 0.62712 0.64266 0.64696 0.66672 0.68615 Alpha virt. eigenvalues -- 0.70151 0.72331 0.74234 0.75655 0.77069 Alpha virt. eigenvalues -- 0.77649 0.79501 0.82724 0.82772 0.82979 Alpha virt. eigenvalues -- 0.83648 0.84133 0.85757 0.86614 0.87010 Alpha virt. eigenvalues -- 0.87349 0.88525 0.89915 0.91341 0.92896 Alpha virt. eigenvalues -- 0.94562 0.95796 0.98229 1.01230 1.03291 Alpha virt. eigenvalues -- 1.04824 1.05220 1.08248 1.08718 1.08995 Alpha virt. eigenvalues -- 1.16697 1.19181 1.19338 1.20772 1.25732 Alpha virt. eigenvalues -- 1.26671 1.31688 1.35512 1.37413 1.39633 Alpha virt. eigenvalues -- 1.40966 1.41258 1.44116 1.45398 1.50031 Alpha virt. eigenvalues -- 1.50179 1.54525 1.55757 1.63003 1.63841 Alpha virt. eigenvalues -- 1.69661 1.72684 1.73078 1.73213 1.76791 Alpha virt. eigenvalues -- 1.77715 1.78458 1.80345 1.80742 1.82740 Alpha virt. eigenvalues -- 1.83021 1.86531 1.87431 1.88532 1.91518 Alpha virt. eigenvalues -- 1.94682 1.96777 1.98757 1.99835 2.02906 Alpha virt. eigenvalues -- 2.05485 2.07384 2.08551 2.11037 2.11274 Alpha virt. eigenvalues -- 2.16901 2.17742 2.23083 2.24155 2.26405 Alpha virt. eigenvalues -- 2.28479 2.30738 2.30894 2.32962 2.38381 Alpha virt. eigenvalues -- 2.38965 2.40787 2.43357 2.44413 2.49147 Alpha virt. eigenvalues -- 2.53782 2.59473 2.60503 2.64417 2.65625 Alpha virt. eigenvalues -- 2.67077 2.68256 2.68762 2.71293 2.71692 Alpha virt. eigenvalues -- 2.74815 2.83324 2.86114 2.91363 2.95374 Alpha virt. eigenvalues -- 3.00604 3.06005 3.12776 3.16006 3.24913 Alpha virt. eigenvalues -- 4.08159 4.12823 4.12849 4.18890 4.30759 Alpha virt. eigenvalues -- 4.39476 4.43077 4.43878 4.54998 4.57081 Alpha virt. eigenvalues -- 4.58307 4.76293 4.95212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.298654 -0.025417 0.213937 0.000222 0.617679 0.000175 2 C -0.025417 4.298652 0.213941 0.617679 0.000222 0.000701 3 O 0.213937 0.213941 8.374960 -0.064998 -0.064996 -0.000004 4 O 0.000222 0.617679 -0.064998 7.976000 -0.000026 0.000138 5 O 0.617679 0.000222 -0.064996 -0.000026 7.975998 -0.000001 6 C 0.000175 0.000701 -0.000004 0.000138 -0.000001 5.059760 7 C 0.000701 0.000175 -0.000004 -0.000001 0.000138 0.330872 8 H -0.000026 0.000331 0.000001 0.000006 0.000000 0.366297 9 H 0.000003 -0.000033 0.000000 -0.000002 0.000000 0.375646 10 H 0.000331 -0.000026 0.000001 0.000000 0.000006 -0.029776 11 H -0.000033 0.000003 0.000000 0.000000 -0.000002 -0.031883 12 C -0.003505 -0.001488 0.004748 0.000200 -0.003774 -0.030188 13 H 0.002221 -0.000083 -0.000615 0.000002 0.000664 -0.000088 14 C -0.001487 -0.003504 0.004747 -0.003774 0.000200 -0.029754 15 H -0.000083 0.002221 -0.000615 0.000664 0.000002 0.005461 16 C 0.324682 -0.028775 -0.103878 0.003769 -0.075327 -0.011868 17 H -0.027185 0.004033 0.002926 -0.000037 0.000377 -0.000520 18 C -0.028774 0.324681 -0.103880 -0.075327 0.003769 -0.013901 19 H 0.004033 -0.027185 0.002926 0.000377 -0.000037 -0.003528 20 C -0.007145 0.000459 -0.003222 0.000038 -0.003786 -0.030927 21 H -0.000307 -0.000023 0.000124 0.000000 0.003977 0.004787 22 C 0.000460 -0.007147 -0.003221 -0.003785 0.000038 0.372971 23 H -0.000023 -0.000307 0.000124 0.003976 0.000000 -0.046228 7 8 9 10 11 12 1 C 0.000701 -0.000026 0.000003 0.000331 -0.000033 -0.003505 2 C 0.000175 0.000331 -0.000033 -0.000026 0.000003 -0.001488 3 O -0.000004 0.000001 0.000000 0.000001 0.000000 0.004748 4 O -0.000001 0.000006 -0.000002 0.000000 0.000000 0.000200 5 O 0.000138 0.000000 0.000000 0.000006 -0.000002 -0.003774 6 C 0.330872 0.366297 0.375646 -0.029776 -0.031883 -0.030188 7 C 5.059757 -0.029776 -0.031883 0.366298 0.375646 -0.029755 8 H -0.029776 0.583667 -0.037341 -0.009460 0.004318 0.000859 9 H -0.031883 -0.037341 0.567601 0.004318 -0.011492 0.001854 10 H 0.366298 -0.009460 0.004318 0.583664 -0.037341 0.003519 11 H 0.375646 0.004318 -0.011492 -0.037341 0.567603 -0.005933 12 C -0.029755 0.000859 0.001854 0.003519 -0.005933 4.893737 13 H 0.005461 0.000014 0.000000 -0.000161 -0.000119 0.375393 14 C -0.030187 0.003519 -0.005932 0.000859 0.001855 0.512755 15 H -0.000088 -0.000161 -0.000119 0.000014 0.000000 -0.047159 16 C -0.013899 0.001260 0.000252 -0.005464 0.002315 -0.004913 17 H -0.003527 -0.000222 0.000010 0.004594 0.000102 0.000440 18 C -0.011867 -0.005464 0.002315 0.001260 0.000252 -0.035212 19 H -0.000520 0.004595 0.000102 -0.000222 0.000010 0.000776 20 C 0.372972 0.001366 0.001435 -0.033879 -0.034773 0.554805 21 H -0.046227 -0.000151 -0.000103 -0.001213 -0.000661 -0.039552 22 C -0.030928 -0.033880 -0.034771 0.001367 0.001434 -0.041907 23 H 0.004787 -0.001213 -0.000661 -0.000151 -0.000103 0.007295 13 14 15 16 17 18 1 C 0.002221 -0.001487 -0.000083 0.324682 -0.027185 -0.028774 2 C -0.000083 -0.003504 0.002221 -0.028775 0.004033 0.324681 3 O -0.000615 0.004747 -0.000615 -0.103878 0.002926 -0.103880 4 O 0.000002 -0.003774 0.000664 0.003769 -0.000037 -0.075327 5 O 0.000664 0.000200 0.000002 -0.075327 0.000377 0.003769 6 C -0.000088 -0.029754 0.005461 -0.011868 -0.000520 -0.013901 7 C 0.005461 -0.030187 -0.000088 -0.013899 -0.003527 -0.011867 8 H 0.000014 0.003519 -0.000161 0.001260 -0.000222 -0.005464 9 H 0.000000 -0.005932 -0.000119 0.000252 0.000010 0.002315 10 H -0.000161 0.000859 0.000014 -0.005464 0.004594 0.001260 11 H -0.000119 0.001855 0.000000 0.002315 0.000102 0.000252 12 C 0.375393 0.512755 -0.047159 -0.004913 0.000440 -0.035212 13 H 0.558451 -0.047158 -0.006769 0.000659 -0.000099 -0.000044 14 C -0.047158 4.893731 0.375393 -0.035213 0.000776 -0.004913 15 H -0.006769 0.375393 0.558452 -0.000044 0.000009 0.000658 16 C 0.000659 -0.035213 -0.000044 5.409849 0.358410 0.372315 17 H -0.000099 0.000776 0.000009 0.358410 0.529923 -0.032114 18 C -0.000044 -0.004913 0.000658 0.372315 -0.032114 5.409852 19 H 0.000009 0.000440 -0.000099 -0.032114 -0.002851 0.358409 20 C -0.050188 -0.041907 0.006152 0.100219 -0.009807 -0.021745 21 H -0.007290 0.007295 -0.000137 -0.015545 -0.000375 0.001779 22 C 0.006152 0.554809 -0.050188 -0.021746 0.000906 0.100221 23 H -0.000137 -0.039552 -0.007290 0.001779 -0.000051 -0.015544 19 20 21 22 23 1 C 0.004033 -0.007145 -0.000307 0.000460 -0.000023 2 C -0.027185 0.000459 -0.000023 -0.007147 -0.000307 3 O 0.002926 -0.003222 0.000124 -0.003221 0.000124 4 O 0.000377 0.000038 0.000000 -0.003785 0.003976 5 O -0.000037 -0.003786 0.003977 0.000038 0.000000 6 C -0.003528 -0.030927 0.004787 0.372971 -0.046228 7 C -0.000520 0.372972 -0.046227 -0.030928 0.004787 8 H 0.004595 0.001366 -0.000151 -0.033880 -0.001213 9 H 0.000102 0.001435 -0.000103 -0.034771 -0.000661 10 H -0.000222 -0.033879 -0.001213 0.001367 -0.000151 11 H 0.000010 -0.034773 -0.000661 0.001434 -0.000103 12 C 0.000776 0.554805 -0.039552 -0.041907 0.007295 13 H 0.000009 -0.050188 -0.007290 0.006152 -0.000137 14 C 0.000440 -0.041907 0.007295 0.554809 -0.039552 15 H -0.000099 0.006152 -0.000137 -0.050188 -0.007290 16 C -0.032114 0.100219 -0.015545 -0.021746 0.001779 17 H -0.002851 -0.009807 -0.000375 0.000906 -0.000051 18 C 0.358409 -0.021745 0.001779 0.100221 -0.015544 19 H 0.529921 0.000906 -0.000051 -0.009807 -0.000375 20 C 0.000906 4.993882 0.365948 -0.022919 0.000234 21 H -0.000051 0.365948 0.559053 0.000235 -0.000004 22 C -0.009807 -0.022919 0.000235 4.993874 0.365948 23 H -0.000375 0.000234 -0.000004 0.365948 0.559056 Mulliken atomic charges: 1 1 C 0.630887 2 C 0.630888 3 O -0.472999 4 O -0.455120 5 O -0.455120 6 C -0.288141 7 C -0.288144 8 H 0.151462 9 H 0.168802 10 H 0.151463 11 H 0.168802 12 C -0.112996 13 H 0.163727 14 C -0.112996 15 H 0.163727 16 C -0.226721 17 H 0.174282 18 C -0.226726 19 H 0.174285 20 C -0.138121 21 H 0.168439 22 C -0.138116 23 H 0.168437 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.630887 2 C 0.630888 3 O -0.472999 4 O -0.455120 5 O -0.455120 6 C 0.032122 7 C 0.032120 12 C 0.050731 14 C 0.050731 16 C -0.052439 18 C -0.052441 20 C 0.030319 22 C 0.030321 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.381236 2 C -0.381235 3 O -0.190686 4 O 0.416937 5 O 0.416939 6 C -0.975060 7 C -0.975072 8 H 0.425876 9 H 0.617167 10 H 0.425900 11 H 0.617153 12 C -0.457405 13 H 0.487941 14 C -0.457405 15 H 0.487945 16 C -0.550773 17 H 0.515139 18 C -0.550783 19 H 0.515146 20 C -0.499359 21 H 0.496114 22 C -0.499364 23 H 0.496121 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.381236 2 C -0.381235 3 O -0.190686 4 O 0.416937 5 O 0.416939 6 C 0.067983 7 C 0.067981 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.030536 13 H 0.000000 14 C 0.030541 15 H 0.000000 16 C -0.035634 17 H 0.000000 18 C -0.035637 19 H 0.000000 20 C -0.003245 21 H 0.000000 22 C -0.003243 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1856.1734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6743 Y= -0.0001 Z= -1.5351 Tot= 5.8783 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.3302 YY= -81.9336 ZZ= -69.4173 XY= 0.0001 XZ= -0.4766 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1032 YY= -4.7066 ZZ= 7.8097 XY= 0.0001 XZ= -0.4766 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.0086 YYY= -0.0009 ZZZ= 1.0047 XYY= -26.2423 XXY= 0.0006 XXZ= -8.5201 XZZ= 7.8521 YZZ= 0.0000 YYZ= -1.1146 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1196.0110 YYYY= -841.7469 ZZZZ= -365.5773 XXXY= 0.0019 XXXZ= -6.2600 YYYX= -0.0003 YYYZ= 0.0005 ZZZX= 16.0783 ZZZY= -0.0002 XXYY= -377.1972 XXZZ= -268.0419 YYZZ= -181.5506 XXYZ= 0.0004 YYXZ= 1.4840 ZZXY= -0.0005 N-N= 8.246802895821D+02 E-N=-3.077089758698D+03 KE= 6.076199954645D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 172.672 0.000 224.625 -13.050 0.000 165.989 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006956692 0.017141932 -0.009780910 2 6 0.006954523 -0.017138897 -0.009779480 3 8 -0.010344954 -0.000002031 0.009500679 4 8 -0.006654098 0.015203407 0.003910929 5 8 -0.006654772 -0.015204169 0.003911229 6 6 -0.006435415 -0.007060798 0.006909232 7 6 -0.006435969 0.007061075 0.006909191 8 1 0.000493650 0.003750625 -0.007778123 9 1 0.007318710 0.003554484 0.002176553 10 1 0.000493637 -0.003751355 -0.007778553 11 1 0.007319050 -0.003554156 0.002177335 12 6 0.002756520 0.005312314 0.009902939 13 1 -0.005278649 -0.005057083 0.007451670 14 6 0.002756235 -0.005312180 0.009904674 15 1 -0.005278340 0.005057475 0.007451269 16 6 -0.005174394 -0.014195316 0.005968988 17 1 0.003394095 -0.007225133 -0.009314531 18 6 -0.005171667 0.014195957 0.005966396 19 1 0.003393979 0.007223573 -0.009313527 20 6 0.008621434 0.001216180 -0.013651031 21 1 -0.000825474 -0.009632959 -0.000546471 22 6 0.008620270 -0.001215769 -0.013651645 23 1 -0.000825063 0.009632827 -0.000546811 ------------------------------------------------------------------- Cartesian Forces: Max 0.017141932 RMS 0.007848407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017018552 RMS 0.002458135 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00802 0.00026 0.00128 0.00225 0.00297 Eigenvalues --- 0.00377 0.00533 0.00541 0.00632 0.00682 Eigenvalues --- 0.00808 0.00825 0.00994 0.01024 0.01125 Eigenvalues --- 0.01189 0.01259 0.01491 0.01664 0.01901 Eigenvalues --- 0.02000 0.02017 0.02120 0.02258 0.02314 Eigenvalues --- 0.02655 0.03130 0.03218 0.03347 0.03590 Eigenvalues --- 0.04330 0.04411 0.05702 0.05837 0.06078 Eigenvalues --- 0.06582 0.07144 0.07332 0.07651 0.10553 Eigenvalues --- 0.10799 0.12885 0.13943 0.16329 0.18727 Eigenvalues --- 0.22279 0.25025 0.25287 0.26691 0.27189 Eigenvalues --- 0.27429 0.27877 0.28301 0.29068 0.31736 Eigenvalues --- 0.32579 0.35398 0.35753 0.39208 0.39273 Eigenvalues --- 0.43846 0.96289 0.97588 Eigenvectors required to have negative eigenvalues: R39 R35 R36 R40 R37 1 -0.30582 -0.30581 -0.21219 -0.21218 -0.15674 R41 R11 R5 R16 R21 1 -0.15674 -0.13807 -0.13806 -0.13577 -0.13576 RFO step: Lambda0=2.128408916D-04 Lambda=-7.35861852D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.840 Iteration 1 RMS(Cart)= 0.01156920 RMS(Int)= 0.00006330 Iteration 2 RMS(Cart)= 0.00004046 RMS(Int)= 0.00003408 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63451 0.00734 0.00000 0.01018 0.01020 2.64471 R2 2.25205 0.01702 0.00000 0.01541 0.01541 2.26746 R3 5.38145 0.00195 0.00000 0.09824 0.09836 5.47981 R4 2.79826 -0.00046 0.00000 -0.00482 -0.00492 2.79334 R5 5.23593 0.00125 0.00000 0.07591 0.07586 5.31180 R6 5.45343 0.00210 0.00000 0.07481 0.07476 5.52819 R7 2.63450 0.00734 0.00000 0.01018 0.01021 2.64471 R8 2.25205 0.01702 0.00000 0.01540 0.01540 2.26746 R9 5.38144 0.00195 0.00000 0.09824 0.09836 5.47979 R10 2.79825 -0.00046 0.00000 -0.00481 -0.00491 2.79334 R11 5.23601 0.00125 0.00000 0.07590 0.07586 5.31186 R12 5.45357 0.00210 0.00000 0.07481 0.07476 5.52832 R13 2.94830 0.00576 0.00000 0.00045 0.00043 2.94873 R14 2.04407 0.00591 0.00000 0.01960 0.01956 2.06363 R15 2.05031 0.00830 0.00000 0.01937 0.01937 2.06969 R16 5.25765 0.00033 0.00000 0.04468 0.04470 5.30235 R17 5.13903 0.00163 0.00000 0.04958 0.04958 5.18860 R18 2.86803 -0.00084 0.00000 -0.00504 -0.00515 2.86287 R19 2.04407 0.00591 0.00000 0.01960 0.01956 2.06363 R20 2.05031 0.00830 0.00000 0.01937 0.01937 2.06969 R21 5.25767 0.00033 0.00000 0.04469 0.04470 5.30237 R22 5.13898 0.00163 0.00000 0.04959 0.04959 5.18858 R23 2.86803 -0.00084 0.00000 -0.00504 -0.00515 2.86287 R24 5.22622 0.00162 0.00000 0.04174 0.04176 5.26798 R25 5.22635 0.00162 0.00000 0.04174 0.04176 5.26811 R26 2.02614 0.01044 0.00000 0.02146 0.02146 2.04760 R27 2.63842 0.00459 0.00000 0.01205 0.01210 2.65052 R28 5.24361 0.00450 0.00000 0.07272 0.07277 5.31638 R29 2.59034 0.01049 0.00000 0.02756 0.02752 2.61786 R30 2.02614 0.01044 0.00000 0.02146 0.02146 2.04760 R31 5.24358 0.00450 0.00000 0.07272 0.07277 5.31635 R32 2.59034 0.01050 0.00000 0.02756 0.02752 2.61786 R33 2.01271 0.00856 0.00000 0.02369 0.02371 2.03642 R34 2.58926 0.01347 0.00000 0.03015 0.03008 2.61934 R35 4.21595 -0.00128 0.00000 0.04925 0.04929 4.26524 R36 4.93862 0.00131 0.00000 0.04240 0.04239 4.98102 R37 4.64991 0.00178 0.00000 0.05016 0.05015 4.70005 R38 2.01271 0.00855 0.00000 0.02368 0.02371 2.03642 R39 4.21593 -0.00128 0.00000 0.04924 0.04929 4.26522 R40 4.93860 0.00131 0.00000 0.04240 0.04239 4.98100 R41 4.64987 0.00178 0.00000 0.05016 0.05014 4.70001 R42 2.02961 0.00649 0.00000 0.01972 0.01972 2.04933 R43 2.02961 0.00649 0.00000 0.01972 0.01972 2.04933 A1 2.13850 -0.00135 0.00000 -0.01032 -0.01032 2.12817 A2 1.51498 -0.00056 0.00000 0.00837 0.00836 1.52334 A3 1.85212 0.00169 0.00000 0.01592 0.01592 1.86805 A4 1.94669 0.00105 0.00000 0.00669 0.00669 1.95339 A5 2.26996 0.00169 0.00000 0.00336 0.00339 2.27335 A6 1.88272 0.00003 0.00000 0.00062 0.00070 1.88342 A7 2.29252 -0.00034 0.00000 -0.00560 -0.00560 2.28692 A8 1.80306 0.00040 0.00000 0.00251 0.00255 1.80561 A9 1.44080 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0.00000 0.00110 0.00106 -1.75074 D140 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D141 -2.32724 0.00049 0.00000 0.00221 0.00217 -2.32507 D142 -2.73094 0.00014 0.00000 0.00181 0.00181 -2.72913 D143 2.52783 -0.00023 0.00000 0.00039 0.00039 2.52822 D144 2.38581 -0.00033 0.00000 -0.00087 -0.00090 2.38491 D145 -2.14561 -0.00055 0.00000 -0.00197 -0.00196 -2.14757 D146 1.81037 -0.00006 0.00000 0.00024 0.00021 1.81059 D147 1.40668 -0.00042 0.00000 -0.00016 -0.00015 1.40653 D148 -0.60057 0.00024 0.00000 -0.00305 -0.00300 -0.60357 D149 1.17671 0.00154 0.00000 0.00516 0.00516 1.18187 D150 2.95079 -0.00039 0.00000 -0.00244 -0.00240 2.94839 D151 2.79285 0.00049 0.00000 0.00204 0.00206 2.79490 D152 -1.71306 0.00178 0.00000 0.01024 0.01021 -1.70284 D153 0.06103 -0.00015 0.00000 0.00265 0.00265 0.06368 D154 -0.52893 0.00008 0.00000 0.00536 0.00533 -0.52360 D155 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D156 2.27680 0.00031 0.00000 0.00659 0.00662 2.28342 D157 2.64509 0.00130 0.00000 0.00657 0.00659 2.65168 D158 1.34205 -0.00094 0.00000 0.01460 0.01458 1.35663 D159 -2.72658 -0.00007 0.00000 0.00711 0.00711 -2.71947 D160 1.76094 0.00090 0.00000 0.01380 0.01378 1.77473 D161 1.73657 0.00046 0.00000 0.01409 0.01408 1.75064 D162 -2.27676 -0.00031 0.00000 -0.00659 -0.00662 -2.28338 D163 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D164 0.36832 0.00099 0.00000 -0.00001 -0.00003 0.36830 D165 -0.93472 -0.00125 0.00000 0.00801 0.00796 -0.92676 D166 1.27983 -0.00038 0.00000 0.00052 0.00049 1.28033 D167 -0.51582 0.00060 0.00000 0.00722 0.00716 -0.50866 D168 -0.54020 0.00015 0.00000 0.00750 0.00746 -0.53274 D169 -2.64504 -0.00130 0.00000 -0.00658 -0.00659 -2.65163 D170 -0.36825 -0.00099 0.00000 0.00001 0.00003 -0.36822 D171 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D172 -1.30299 -0.00224 0.00000 0.00802 0.00798 -1.29501 D173 0.91156 -0.00137 0.00000 0.00054 0.00052 0.91208 D174 -0.88410 -0.00039 0.00000 0.00723 0.00719 -0.87691 D175 -0.90848 -0.00084 0.00000 0.00752 0.00748 -0.90099 D176 -1.34203 0.00094 0.00000 -0.01460 -0.01458 -1.35661 D177 0.93477 0.00125 0.00000 -0.00801 -0.00796 0.92681 D178 1.30306 0.00224 0.00000 -0.00803 -0.00799 1.29507 D179 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D180 2.21457 0.00087 0.00000 -0.00749 -0.00747 2.20710 D181 0.41891 0.00184 0.00000 -0.00079 -0.00080 0.41812 D182 0.39454 0.00140 0.00000 -0.00051 -0.00050 0.39403 D183 2.72662 0.00007 0.00000 -0.00711 -0.00712 2.71950 D184 -1.27977 0.00038 0.00000 -0.00053 -0.00050 -1.28027 D185 -0.91148 0.00137 0.00000 -0.00054 -0.00052 -0.91200 D186 -2.21452 -0.00087 0.00000 0.00748 0.00746 -2.20706 D187 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D188 -1.79563 0.00098 0.00000 0.00669 0.00667 -1.78896 D189 -1.82000 0.00053 0.00000 0.00698 0.00696 -1.81304 D190 -1.76089 -0.00091 0.00000 -0.01381 -0.01379 -1.77468 D191 0.51590 -0.00060 0.00000 -0.00722 -0.00717 0.50873 D192 0.88420 0.00039 0.00000 -0.00723 -0.00720 0.87700 D193 -0.41884 -0.00184 0.00000 0.00079 0.00079 -0.41805 D194 1.79571 -0.00098 0.00000 -0.00670 -0.00667 1.78903 D195 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D196 -0.02433 -0.00045 0.00000 0.00028 0.00029 -0.02404 D197 -1.73647 -0.00046 0.00000 -0.01410 -0.01408 -1.75055 D198 0.54032 -0.00015 0.00000 -0.00751 -0.00746 0.53286 D199 0.90862 0.00084 0.00000 -0.00752 -0.00749 0.90113 D200 -0.39442 -0.00140 0.00000 0.00050 0.00050 -0.39393 D201 1.82013 -0.00053 0.00000 -0.00699 -0.00697 1.81316 D202 0.02447 0.00045 0.00000 -0.00029 -0.00030 0.02417 D203 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00009 D204 1.97357 0.00054 0.00000 0.00338 0.00332 1.97690 D205 0.52895 -0.00008 0.00000 -0.00536 -0.00533 0.52362 D206 -1.97353 -0.00054 0.00000 -0.00338 -0.00332 -1.97685 Item Value Threshold Converged? Maximum Force 0.017019 0.000450 NO RMS Force 0.002458 0.000300 NO Maximum Displacement 0.066188 0.001800 NO RMS Displacement 0.011569 0.001200 NO Predicted change in Energy=-3.785272D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.478040 -1.144093 -0.235452 2 6 0 -1.478068 1.144066 -0.235440 3 8 0 -2.037692 -0.000021 0.344680 4 8 0 -1.899056 2.243630 -0.004227 5 8 0 -1.899004 -2.243668 -0.004250 6 6 0 2.385616 0.780182 -0.520602 7 6 0 2.385629 -0.780217 -0.520526 8 1 0 2.348718 1.175789 -1.537780 9 1 0 3.327166 1.134037 -0.087243 10 1 0 2.348801 -1.175924 -1.537667 11 1 0 3.327159 -1.134011 -0.087072 12 6 0 0.835858 -0.701252 1.455271 13 1 0 0.288796 -1.236760 2.222094 14 6 0 0.835877 0.701343 1.455237 15 1 0 0.288836 1.236904 2.222037 16 6 0 -0.360260 -0.693043 -1.091087 17 1 0 0.048781 -1.341776 -1.848127 18 6 0 -0.360280 0.693052 -1.091084 19 1 0 0.048723 1.341802 -1.848131 20 6 0 1.268678 -1.365386 0.319190 21 1 0 1.104076 -2.434336 0.239805 22 6 0 1.268699 1.365413 0.319118 23 1 0 1.104125 2.434364 0.239689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288159 0.000000 3 O 1.399522 1.399519 0.000000 4 O 3.421605 1.199887 2.274846 0.000000 5 O 1.199887 3.421604 2.274848 4.487297 0.000000 6 C 4.325735 3.891244 4.574175 4.557053 5.269559 7 C 3.891223 4.325772 4.574173 5.269606 4.557007 8 H 4.660686 4.042449 4.915972 4.640652 5.664587 9 H 5.319948 4.807529 5.500395 5.343359 6.223233 10 H 4.042461 4.660803 4.916025 5.664722 4.640614 11 H 4.807500 5.319949 5.500361 6.223234 5.343311 12 C 2.899789 3.408512 3.159498 4.275770 3.462472 13 H 3.028172 3.850924 3.235236 4.675074 3.279777 14 C 3.408559 2.899782 3.159533 3.462448 4.275834 15 H 3.851006 3.028162 3.235303 3.279729 4.675187 16 C 1.478171 2.314432 2.314191 3.489011 2.439956 17 H 2.229570 3.333382 3.310902 4.477629 2.829692 18 C 2.314432 1.478172 2.314191 2.439955 3.489012 19 H 3.333379 2.229566 3.310897 2.829685 4.477625 20 C 2.810882 3.761593 3.577283 4.812913 3.303059 21 H 2.925393 4.438276 3.975877 5.564326 3.019008 22 C 3.761615 2.810918 3.577330 3.303103 4.812938 23 H 4.438320 2.925463 3.975961 3.019101 5.564375 6 7 8 9 10 6 C 0.000000 7 C 1.560400 0.000000 8 H 1.092025 2.205024 0.000000 9 H 1.095231 2.176831 1.750189 0.000000 10 H 2.205024 1.092024 2.351713 2.897731 0.000000 11 H 2.176830 1.095231 2.897771 2.268048 1.750190 12 C 2.915556 2.512330 3.843225 3.457492 3.387033 13 H 3.998385 3.482399 4.919382 4.492817 4.287554 14 C 2.512338 2.915543 3.387025 2.961923 3.843246 15 H 3.482406 3.998371 4.287549 3.817696 4.919408 16 C 3.167914 2.805895 3.321240 4.235922 2.787763 17 H 3.424300 2.745676 3.424056 4.469695 2.326798 18 C 2.805884 3.167977 2.787695 3.847001 3.321390 19 H 2.745691 3.424417 2.326769 3.727208 3.424280 20 C 2.560520 1.514967 3.327521 3.263384 2.156497 21 H 3.543119 2.226340 4.212119 4.216915 2.508456 22 C 1.514968 2.560520 2.156495 2.110912 3.327562 23 H 2.226338 3.543122 2.508470 2.596083 4.212172 11 12 13 14 15 11 H 0.000000 12 C 2.961872 0.000000 13 H 3.817651 1.083542 0.000000 14 C 3.457416 1.402594 2.154903 0.000000 15 H 4.492731 2.154904 2.473664 1.083542 0.000000 16 C 3.847020 2.813308 3.419659 3.139876 3.888806 17 H 3.727230 3.455749 4.078643 3.963088 4.824257 18 C 4.235966 3.139864 3.888781 2.813291 3.419634 19 H 4.469801 3.963094 4.824245 3.455725 4.078594 20 C 2.110907 1.385312 2.144238 2.397767 3.369396 21 H 2.596111 2.133748 2.455267 3.373675 4.251101 22 C 3.263337 2.397769 3.369396 1.385312 2.144236 23 H 4.216866 3.373676 4.251099 2.133747 2.455262 16 17 18 19 20 16 C 0.000000 17 H 1.077626 0.000000 18 C 1.386095 2.209292 0.000000 19 H 2.209293 2.683578 1.077627 0.000000 20 C 2.257070 2.487161 2.979856 3.676198 0.000000 21 H 2.635841 2.582014 3.700833 4.442124 1.084458 22 C 2.979837 3.676142 2.257058 2.487140 2.730799 23 H 3.700819 4.442067 2.635831 2.581968 3.804142 21 22 23 21 H 0.000000 22 C 3.804141 0.000000 23 H 4.868700 1.084458 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.473557 1.144091 -0.218924 2 6 0 1.473582 -1.144068 -0.218914 3 8 0 2.027529 0.000018 0.366631 4 8 0 1.892296 -2.243632 0.016388 5 8 0 1.892250 2.243665 0.016369 6 6 0 -2.387140 -0.780178 -0.541703 7 6 0 -2.387152 0.780221 -0.541626 8 1 0 -2.340335 -1.175784 -1.558474 9 1 0 -3.332868 -1.134032 -0.117538 10 1 0 -2.340416 1.175929 -1.558360 11 1 0 -3.332859 1.134016 -0.117366 12 6 0 -0.856703 0.701252 1.449175 13 1 0 -0.317137 1.236758 2.221291 14 6 0 -0.856724 -0.701343 1.449139 15 1 0 -0.317180 -1.236905 2.221233 16 6 0 0.364166 0.693043 -1.085409 17 1 0 -0.037479 1.341778 -1.846397 18 6 0 0.364183 -0.693052 -1.085407 19 1 0 -0.037426 -1.341800 -1.846403 20 6 0 -1.278433 1.365388 0.308932 21 1 0 -1.113065 2.434338 0.231156 22 6 0 -1.278458 -1.365411 0.308857 23 1 0 -1.113119 -2.434363 0.231034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2260784 0.8753438 0.6619265 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.8360476591 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682635401 A.U. after 12 cycles Convg = 0.5351D-08 -V/T = 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000273979 0.003687432 -0.002905743 2 6 -0.000274428 -0.003686734 -0.002905539 3 8 -0.002163943 -0.000000444 0.001934648 4 8 -0.001320532 0.002911922 0.000703217 5 8 -0.001320782 -0.002912111 0.000703234 6 6 -0.001040630 -0.002184152 0.002567418 7 6 -0.001040545 0.002184599 0.002567451 8 1 0.000492465 0.000869428 -0.001579025 9 1 0.001611465 0.001173081 -0.000241766 10 1 0.000492280 -0.000869520 -0.001579130 11 1 0.001611610 -0.001173314 -0.000241801 12 6 0.001577355 0.001376688 0.003060307 13 1 -0.000960111 -0.001079833 0.001506816 14 6 0.001577328 -0.001376523 0.003060825 15 1 -0.000960058 0.001079848 0.001506748 16 6 -0.001087710 -0.003455078 0.001272617 17 1 -0.000068636 -0.001553921 -0.002441960 18 6 -0.001086848 0.003455140 0.001271785 19 1 -0.000068374 0.001553394 -0.002441660 20 6 0.001745567 0.000399769 -0.002994251 21 1 0.000406720 -0.002155867 0.000085202 22 6 0.001745022 -0.000399679 -0.002994573 23 1 0.000406763 0.002155874 0.000085180 ------------------------------------------------------------------- Cartesian Forces: Max 0.003687432 RMS 0.001827600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003265897 RMS 0.000519278 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00775 0.00026 0.00128 0.00225 0.00297 Eigenvalues --- 0.00376 0.00540 0.00541 0.00638 0.00682 Eigenvalues --- 0.00807 0.00825 0.00994 0.01024 0.01125 Eigenvalues --- 0.01194 0.01259 0.01487 0.01664 0.01901 Eigenvalues --- 0.02000 0.02017 0.02120 0.02258 0.02314 Eigenvalues --- 0.02654 0.03130 0.03218 0.03347 0.03589 Eigenvalues --- 0.04328 0.04409 0.05702 0.05836 0.06078 Eigenvalues --- 0.06580 0.07143 0.07332 0.07650 0.10543 Eigenvalues --- 0.10798 0.12884 0.13932 0.16328 0.18722 Eigenvalues --- 0.22278 0.25025 0.25260 0.26689 0.27188 Eigenvalues --- 0.27407 0.27876 0.28297 0.28975 0.31735 Eigenvalues --- 0.32560 0.35398 0.35737 0.39208 0.39248 Eigenvalues --- 0.43794 0.96289 0.97525 Eigenvectors required to have negative eigenvalues: R39 R35 R36 R40 R37 1 -0.30564 -0.30564 -0.21093 -0.21093 -0.15345 R41 D159 D183 R11 R5 1 -0.15344 0.13651 -0.13651 -0.13487 -0.13486 RFO step: Lambda0=1.084509593D-05 Lambda=-1.16717933D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01279157 RMS(Int)= 0.00009918 Iteration 2 RMS(Cart)= 0.00006978 RMS(Int)= 0.00006251 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64471 0.00145 0.00000 0.00144 0.00132 2.64603 R2 2.26746 0.00327 0.00000 0.00372 0.00372 2.27118 R3 5.47981 0.00114 0.00000 0.11280 0.11280 5.59260 R4 2.79334 -0.00012 0.00000 0.00098 0.00107 2.79441 R5 5.31180 0.00065 0.00000 0.08223 0.08212 5.39392 R6 5.52819 0.00086 0.00000 0.09544 0.09550 5.62369 R7 2.64471 0.00145 0.00000 0.00144 0.00132 2.64603 R8 2.26746 0.00327 0.00000 0.00372 0.00372 2.27118 R9 5.47979 0.00114 0.00000 0.11280 0.11280 5.59259 R10 2.79334 -0.00012 0.00000 0.00098 0.00107 2.79441 R11 5.31186 0.00065 0.00000 0.08221 0.08210 5.39396 R12 5.52832 0.00086 0.00000 0.09540 0.09546 5.62379 R13 2.94873 0.00110 0.00000 -0.00301 -0.00306 2.94566 R14 2.06363 0.00123 0.00000 0.00566 0.00552 2.06915 R15 2.06969 0.00167 0.00000 0.00535 0.00535 2.07504 R16 5.30235 0.00025 0.00000 0.03122 0.03125 5.33361 R17 5.18860 0.00065 0.00000 0.04846 0.04853 5.23713 R18 2.86287 -0.00017 0.00000 -0.00045 -0.00055 2.86233 R19 2.06363 0.00123 0.00000 0.00566 0.00553 2.06915 R20 2.06969 0.00167 0.00000 0.00535 0.00535 2.07504 R21 5.30237 0.00025 0.00000 0.03122 0.03126 5.33363 R22 5.18858 0.00065 0.00000 0.04848 0.04855 5.23712 R23 2.86287 -0.00017 0.00000 -0.00045 -0.00055 2.86233 R24 5.26798 0.00055 0.00000 0.02887 0.02887 5.29685 R25 5.26811 0.00055 0.00000 0.02885 0.02885 5.29696 R26 2.04760 0.00209 0.00000 0.00595 0.00595 2.05355 R27 2.65052 0.00079 0.00000 0.00270 0.00272 2.65324 R28 5.31638 0.00127 0.00000 0.04332 0.04337 5.35975 R29 2.61786 0.00225 0.00000 0.00908 0.00901 2.62687 R30 2.04760 0.00209 0.00000 0.00595 0.00595 2.05355 R31 5.31635 0.00127 0.00000 0.04332 0.04338 5.35973 R32 2.61786 0.00225 0.00000 0.00908 0.00901 2.62687 R33 2.03642 0.00176 0.00000 0.00719 0.00712 2.04354 R34 2.61934 0.00291 0.00000 0.01149 0.01168 2.63102 R35 4.26524 -0.00018 0.00000 0.02641 0.02642 4.29167 R36 4.98102 0.00033 0.00000 0.03810 0.03806 5.01908 R37 4.70005 0.00054 0.00000 0.04121 0.04132 4.74138 R38 2.03642 0.00176 0.00000 0.00719 0.00712 2.04354 R39 4.26522 -0.00018 0.00000 0.02641 0.02642 4.29164 R40 4.98100 0.00033 0.00000 0.03811 0.03806 5.01906 R41 4.70001 0.00054 0.00000 0.04121 0.04132 4.74134 R42 2.04933 0.00132 0.00000 0.00548 0.00545 2.05478 R43 2.04933 0.00132 0.00000 0.00548 0.00545 2.05478 A1 2.12817 -0.00029 0.00000 -0.00254 -0.00266 2.12552 A2 1.52334 -0.00006 0.00000 0.01196 0.01191 1.53525 A3 1.86805 0.00040 0.00000 0.00601 0.00610 1.87415 A4 1.95339 0.00023 0.00000 0.00515 0.00520 1.95858 A5 2.27335 0.00033 0.00000 -0.00046 -0.00032 2.27303 A6 1.88342 0.00005 0.00000 0.00936 0.00939 1.89280 A7 2.28692 -0.00011 0.00000 -0.00347 -0.00344 2.28348 A8 1.80561 0.00013 0.00000 0.00829 0.00830 1.81391 A9 1.44465 -0.00007 0.00000 0.01221 0.01220 1.45685 A10 0.75000 0.00039 0.00000 -0.01242 -0.01223 0.73778 A11 2.12818 -0.00029 0.00000 -0.00254 -0.00266 2.12552 A12 1.52338 -0.00006 0.00000 0.01195 0.01190 1.53528 A13 1.86805 0.00040 0.00000 0.00601 0.00610 1.87415 A14 1.95340 0.00023 0.00000 0.00515 0.00519 1.95859 A15 2.27337 0.00033 0.00000 -0.00046 -0.00032 2.27305 A16 1.88340 0.00005 0.00000 0.00936 0.00939 1.89279 A17 2.28692 -0.00011 0.00000 -0.00347 -0.00344 2.28348 A18 1.80562 0.00013 0.00000 0.00829 0.00830 1.81392 A19 1.44467 -0.00007 0.00000 0.01220 0.01220 1.45687 A20 0.74999 0.00039 0.00000 -0.01241 -0.01222 0.73777 A21 1.91404 -0.00040 0.00000 -0.00629 -0.00633 1.90771 A22 1.94155 0.00005 0.00000 -0.00022 -0.00027 1.94128 A23 1.89976 -0.00003 0.00000 0.00598 0.00599 1.90574 A24 1.53976 0.00017 0.00000 0.00155 0.00156 1.54132 A25 1.77683 0.00033 0.00000 -0.00046 -0.00049 1.77634 A26 1.96739 0.00020 0.00000 0.00127 0.00126 1.96865 A27 1.85517 -0.00008 0.00000 -0.00863 -0.00865 1.84653 A28 0.98458 -0.00026 0.00000 0.00051 0.00052 0.98510 A29 1.92990 -0.00017 0.00000 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D105 -1.22433 0.00008 0.00000 0.01901 0.01902 -1.20531 D106 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D107 1.58216 0.00024 0.00000 0.01115 0.01118 1.59333 D108 -0.50061 0.00010 0.00000 0.00724 0.00728 -0.49333 D109 -1.30376 0.00031 0.00000 0.01057 0.01060 -1.29316 D110 -1.58212 -0.00024 0.00000 -0.01116 -0.01119 -1.59331 D111 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D112 -2.08276 -0.00014 0.00000 -0.00391 -0.00390 -2.08666 D113 -2.88591 0.00007 0.00000 -0.00058 -0.00058 -2.88648 D114 0.50066 -0.00010 0.00000 -0.00725 -0.00729 0.49337 D115 2.08278 0.00014 0.00000 0.00390 0.00390 2.08668 D116 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D117 -0.80313 0.00021 0.00000 0.00332 0.00332 -0.79981 D118 1.30380 -0.00031 0.00000 -0.01058 -0.01061 1.29319 D119 2.88593 -0.00007 0.00000 0.00058 0.00058 2.88650 D120 0.80317 -0.00021 0.00000 -0.00333 -0.00333 0.79984 D121 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D122 -2.52822 0.00007 0.00000 0.00210 0.00212 -2.52610 D123 -2.38490 0.00008 0.00000 0.00171 0.00172 -2.38318 D124 -1.81067 0.00004 0.00000 0.00193 0.00184 -1.80883 D125 2.14749 0.00014 0.00000 0.00324 0.00328 2.15077 D126 -1.40653 0.00011 0.00000 0.00014 0.00018 -1.40635 D127 1.60744 -0.00007 0.00000 -0.00113 -0.00114 1.60629 D128 1.75076 -0.00005 0.00000 -0.00152 -0.00155 1.74921 D129 2.32499 -0.00010 0.00000 -0.00130 -0.00143 2.32356 D130 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D131 2.72913 -0.00003 0.00000 -0.00309 -0.00309 2.72604 D132 -2.79489 -0.00001 0.00000 0.00928 0.00925 -2.78563 D133 1.70289 -0.00038 0.00000 0.00167 0.00169 1.70458 D134 -0.06367 -0.00006 0.00000 -0.01049 -0.01048 -0.07415 D135 0.60358 0.00008 0.00000 0.00845 0.00842 0.61200 D136 -1.18183 -0.00029 0.00000 0.00084 0.00085 -1.18097 D137 -2.94839 0.00004 0.00000 -0.01132 -0.01132 -2.95970 D138 -1.60744 0.00007 0.00000 0.00113 0.00115 -1.60629 D139 -1.75074 0.00005 0.00000 0.00152 0.00155 -1.74920 D140 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D141 -2.32507 0.00010 0.00000 0.00133 0.00145 -2.32362 D142 -2.72913 0.00003 0.00000 0.00309 0.00309 -2.72604 D143 2.52822 -0.00007 0.00000 -0.00210 -0.00212 2.52610 D144 2.38491 -0.00008 0.00000 -0.00171 -0.00172 2.38319 D145 -2.14757 -0.00014 0.00000 -0.00322 -0.00326 -2.15082 D146 1.81059 -0.00004 0.00000 -0.00190 -0.00182 1.80877 D147 1.40653 -0.00011 0.00000 -0.00014 -0.00018 1.40635 D148 -0.60357 -0.00008 0.00000 -0.00845 -0.00843 -0.61200 D149 1.18187 0.00029 0.00000 -0.00086 -0.00087 1.18100 D150 2.94839 -0.00004 0.00000 0.01132 0.01132 2.95970 D151 2.79490 0.00001 0.00000 -0.00928 -0.00926 2.78564 D152 -1.70284 0.00038 0.00000 -0.00169 -0.00170 -1.70454 D153 0.06368 0.00006 0.00000 0.01049 0.01048 0.07416 D154 -0.52360 0.00004 0.00000 0.00447 0.00447 -0.51913 D155 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D156 2.28342 0.00018 0.00000 0.02292 0.02291 2.30633 D157 2.65168 0.00037 0.00000 0.02177 0.02175 2.67343 D158 1.35663 -0.00002 0.00000 0.02968 0.02967 1.38630 D159 -2.71947 0.00017 0.00000 0.03387 0.03384 -2.68563 D160 1.77473 0.00032 0.00000 0.02706 0.02705 1.80178 D161 1.75064 0.00024 0.00000 0.02894 0.02890 1.77955 D162 -2.28338 -0.00018 0.00000 -0.02293 -0.02292 -2.30630 D163 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D164 0.36830 0.00019 0.00000 -0.00116 -0.00117 0.36713 D165 -0.92676 -0.00020 0.00000 0.00676 0.00675 -0.92001 D166 1.28033 -0.00001 0.00000 0.01094 0.01092 1.29125 D167 -0.50866 0.00014 0.00000 0.00413 0.00413 -0.50453 D168 -0.53274 0.00006 0.00000 0.00601 0.00598 -0.52676 D169 -2.65163 -0.00037 0.00000 -0.02178 -0.02176 -2.67339 D170 -0.36822 -0.00019 0.00000 0.00114 0.00115 -0.36707 D171 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D172 -1.29501 -0.00039 0.00000 0.00790 0.00791 -1.28710 D173 0.91208 -0.00020 0.00000 0.01209 0.01208 0.92416 D174 -0.87691 -0.00004 0.00000 0.00528 0.00529 -0.87162 D175 -0.90099 -0.00012 0.00000 0.00716 0.00714 -0.89385 D176 -1.35661 0.00002 0.00000 -0.02969 -0.02968 -1.38628 D177 0.92681 0.00020 0.00000 -0.00677 -0.00676 0.92005 D178 1.29507 0.00039 0.00000 -0.00792 -0.00792 1.28715 D179 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D180 2.20710 0.00019 0.00000 0.00418 0.00417 2.21127 D181 0.41812 0.00035 0.00000 -0.00263 -0.00262 0.41549 D182 0.39403 0.00027 0.00000 -0.00075 -0.00077 0.39326 D183 2.71950 -0.00017 0.00000 -0.03388 -0.03385 2.68565 D184 -1.28027 0.00001 0.00000 -0.01095 -0.01094 -1.29121 D185 -0.91200 0.00020 0.00000 -0.01211 -0.01210 -0.92410 D186 -2.20706 -0.00019 0.00000 -0.00419 -0.00418 -2.21124 D187 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D188 -1.78896 0.00015 0.00000 -0.00681 -0.00680 -1.79576 D189 -1.81304 0.00007 0.00000 -0.00494 -0.00495 -1.81799 D190 -1.77468 -0.00032 0.00000 -0.02707 -0.02706 -1.80174 D191 0.50873 -0.00014 0.00000 -0.00415 -0.00415 0.50459 D192 0.87700 0.00004 0.00000 -0.00530 -0.00531 0.87169 D193 -0.41805 -0.00035 0.00000 0.00261 0.00261 -0.41545 D194 1.78903 -0.00015 0.00000 0.00680 0.00678 1.79581 D195 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00003 D196 -0.02404 -0.00008 0.00000 0.00187 0.00184 -0.02220 D197 -1.75055 -0.00024 0.00000 -0.02896 -0.02893 -1.77948 D198 0.53286 -0.00006 0.00000 -0.00604 -0.00601 0.52685 D199 0.90113 0.00012 0.00000 -0.00719 -0.00718 0.89395 D200 -0.39393 -0.00027 0.00000 0.00072 0.00074 -0.39318 D201 1.81316 -0.00007 0.00000 0.00491 0.00492 1.81807 D202 0.02417 0.00008 0.00000 -0.00190 -0.00188 0.02229 D203 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00006 D204 1.97690 0.00015 0.00000 0.01222 0.01212 1.98901 D205 0.52362 -0.00004 0.00000 -0.00447 -0.00448 0.51914 D206 -1.97685 -0.00015 0.00000 -0.01223 -0.01213 -1.98898 Item Value Threshold Converged? Maximum Force 0.003266 0.000450 NO RMS Force 0.000519 0.000300 NO Maximum Displacement 0.073432 0.001800 NO RMS Displacement 0.012791 0.001200 NO Predicted change in Energy=-6.399455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506731 -1.142103 -0.252443 2 6 0 -1.506752 1.142081 -0.252443 3 8 0 -2.076551 -0.000015 0.323365 4 8 0 -1.936926 2.242869 -0.034107 5 8 0 -1.936887 -2.242897 -0.034108 6 6 0 2.393862 0.779375 -0.516896 7 6 0 2.393875 -0.779403 -0.516829 8 1 0 2.355120 1.175771 -1.536838 9 1 0 3.339670 1.140355 -0.091596 10 1 0 2.355188 -1.175887 -1.536739 11 1 0 3.339668 -1.140329 -0.091450 12 6 0 0.858545 -0.701973 1.471003 13 1 0 0.320111 -1.240745 2.246061 14 6 0 0.858560 0.702060 1.470970 15 1 0 0.320142 1.240879 2.246006 16 6 0 -0.369392 -0.696139 -1.085655 17 1 0 0.032100 -1.344936 -1.851993 18 6 0 -0.369406 0.696138 -1.085658 19 1 0 0.032060 1.344939 -1.852008 20 6 0 1.279629 -1.366226 0.324803 21 1 0 1.123788 -2.439751 0.250184 22 6 0 1.279643 1.366253 0.324734 23 1 0 1.123822 2.439778 0.250072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.284183 0.000000 3 O 1.400219 1.400217 0.000000 4 O 3.419176 1.201854 2.275480 0.000000 5 O 1.201854 3.419176 2.275481 4.485766 0.000000 6 C 4.356218 3.926357 4.614984 4.596806 5.303075 7 C 3.926344 4.356248 4.614984 5.303111 4.596775 8 H 4.683599 4.069995 4.947982 4.671033 5.689184 9 H 5.359392 4.849090 5.550503 5.390853 6.268314 10 H 4.070010 4.683692 4.948027 5.689291 4.671009 11 H 4.849072 5.359394 5.550478 6.268313 5.390823 12 C 2.959478 3.459108 3.228715 4.330370 3.529058 13 H 3.096708 3.906124 3.313632 4.735921 3.361178 14 C 3.459145 2.959472 3.228743 3.529035 4.330422 15 H 3.906189 3.096700 3.313684 3.361139 4.736010 16 C 1.478738 2.316653 2.320412 3.492947 2.440339 17 H 2.228835 3.333449 3.314725 4.478182 2.826297 18 C 2.316654 1.478739 2.320413 2.440339 3.492948 19 H 3.333446 2.228835 3.314723 2.826295 4.478178 20 C 2.854338 3.793249 3.623600 4.847743 3.353110 21 H 2.975929 4.472347 4.024901 5.601403 3.080147 22 C 3.793265 2.854362 3.623634 3.353138 4.847762 23 H 4.472382 2.975981 4.024966 3.080213 5.601441 6 7 8 9 10 6 C 0.000000 7 C 1.558778 0.000000 8 H 1.094948 2.205589 0.000000 9 H 1.098061 2.181931 1.749090 0.000000 10 H 2.205589 1.094948 2.351658 2.902175 0.000000 11 H 2.181930 1.098062 2.902206 2.280684 1.749092 12 C 2.916048 2.512909 3.848736 3.462928 3.392793 13 H 4.001907 3.485240 4.928603 4.500224 4.295965 14 C 2.512916 2.916037 3.392787 2.964730 3.848752 15 H 3.485245 4.001896 4.295961 3.819953 4.928624 16 C 3.183740 2.822435 3.336252 4.256525 2.803030 17 H 3.445737 2.771366 3.442341 4.496186 2.350469 18 C 2.822422 3.183788 2.802972 3.865583 3.336370 19 H 2.771371 3.445824 2.350438 3.752491 3.442511 20 C 2.559995 1.514678 3.329285 3.271101 2.158331 21 H 3.544612 2.226699 4.216826 4.224228 2.511333 22 C 1.514679 2.559996 2.158329 2.113781 3.329317 23 H 2.226696 3.544615 2.511344 2.591373 4.216869 11 12 13 14 15 11 H 0.000000 12 C 2.964690 0.000000 13 H 3.819916 1.086692 0.000000 14 C 3.462867 1.404033 2.159903 0.000000 15 H 4.500155 2.159903 2.481624 1.086692 0.000000 16 C 3.865601 2.836259 3.445626 3.162144 3.915030 17 H 3.752517 3.484066 4.109483 3.989401 4.854174 18 C 4.256558 3.162134 3.915009 2.836245 3.445607 19 H 4.496264 3.989402 4.854163 3.484047 4.109445 20 C 2.113777 1.390079 2.151198 2.401834 3.377668 21 H 2.591396 2.140239 2.463135 3.381070 4.263354 22 C 3.271065 2.401836 3.377667 1.390080 2.151197 23 H 4.224189 3.381071 4.263352 2.140239 2.463131 16 17 18 19 20 16 C 0.000000 17 H 1.081392 0.000000 18 C 1.392277 2.216858 0.000000 19 H 2.216858 2.689875 1.081393 0.000000 20 C 2.271053 2.509028 2.993670 3.693961 0.000000 21 H 2.655981 2.609512 3.721277 4.464858 1.087340 22 C 2.993655 3.693921 2.271040 2.509008 2.732479 23 H 3.721267 4.464817 2.655971 2.609474 3.809925 21 22 23 21 H 0.000000 22 C 3.809923 0.000000 23 H 4.879528 1.087341 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.497237 1.142099 -0.211020 2 6 0 1.497252 -1.142084 -0.211013 3 8 0 2.053556 0.000012 0.377842 4 8 0 1.922247 -2.242872 0.017237 5 8 0 1.922220 2.242894 0.017222 6 6 0 -2.396185 -0.779370 -0.565796 7 6 0 -2.396195 0.779408 -0.565735 8 1 0 -2.333816 -1.175769 -1.584565 9 1 0 -3.351596 -1.140347 -0.162530 10 1 0 -2.333881 1.175889 -1.584475 11 1 0 -3.351592 1.140338 -0.162390 12 6 0 -0.907347 0.701981 1.457147 13 1 0 -0.387019 1.240754 2.244473 14 6 0 -0.907365 -0.702052 1.457118 15 1 0 -0.387055 -1.240870 2.244425 16 6 0 0.379513 0.696136 -1.070366 17 1 0 -0.004110 1.344932 -1.845806 18 6 0 0.379523 -0.696141 -1.070365 19 1 0 -0.004076 -1.344943 -1.845811 20 6 0 -1.301753 1.366231 0.301493 21 1 0 -1.144221 2.439755 0.230503 22 6 0 -1.301772 -1.366248 0.301432 23 1 0 -1.144265 -2.439773 0.230405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2236676 0.8559210 0.6513536 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.7712187701 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 41039 IAlg= 4 N= 215 NDim= 215 NE2= 1246978 trying DSYEV. SCF Done: E(RB3LYP) = -612.683341191 A.U. after 13 cycles Convg = 0.3169D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000663107 -0.000019261 -0.000324221 2 6 -0.000663071 0.000019327 -0.000324241 3 8 -0.000125058 0.000000058 -0.000068700 4 8 0.000005030 -0.000047981 -0.000057297 5 8 0.000004976 0.000047996 -0.000057298 6 6 0.000113554 -0.000221317 0.000408660 7 6 0.000113536 0.000221690 0.000408858 8 1 0.000064474 0.000047979 -0.000063985 9 1 0.000034617 0.000120867 -0.000255758 10 1 0.000064346 -0.000047986 -0.000064006 11 1 0.000034691 -0.000121098 -0.000256085 12 6 0.000369116 0.000063271 0.000384118 13 1 0.000074508 0.000019468 -0.000021334 14 6 0.000369042 -0.000063213 0.000384221 15 1 0.000074491 -0.000019507 -0.000021319 16 6 -0.000281410 -0.000006581 -0.000092588 17 1 -0.000170076 -0.000024501 -0.000194925 18 6 -0.000281338 0.000006345 -0.000092808 19 1 -0.000169956 0.000024429 -0.000194885 20 6 0.000300991 -0.000000299 0.000144241 21 1 0.000214925 -0.000113918 0.000107584 22 6 0.000300876 0.000000372 0.000144170 23 1 0.000214841 0.000113861 0.000107599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000663107 RMS 0.000209448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000321936 RMS 0.000043443 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.00802 0.00026 0.00128 0.00224 0.00295 Eigenvalues --- 0.00360 0.00528 0.00540 0.00610 0.00682 Eigenvalues --- 0.00803 0.00825 0.00978 0.01023 0.01124 Eigenvalues --- 0.01161 0.01259 0.01473 0.01664 0.01899 Eigenvalues --- 0.02000 0.02017 0.02119 0.02258 0.02314 Eigenvalues --- 0.02653 0.03128 0.03217 0.03347 0.03588 Eigenvalues --- 0.04323 0.04402 0.05701 0.05835 0.06077 Eigenvalues --- 0.06578 0.07142 0.07330 0.07649 0.10540 Eigenvalues --- 0.10796 0.12881 0.13929 0.16326 0.18717 Eigenvalues --- 0.22276 0.25022 0.25256 0.26681 0.27185 Eigenvalues --- 0.27403 0.27874 0.28294 0.28970 0.31731 Eigenvalues --- 0.32556 0.35398 0.35736 0.39208 0.39244 Eigenvalues --- 0.43794 0.96289 0.97521 Eigenvectors required to have negative eigenvalues: R39 R35 R36 R40 R37 1 -0.30833 -0.30833 -0.21451 -0.21451 -0.15662 R41 R11 R5 R16 R21 1 -0.15662 -0.14733 -0.14732 -0.13636 -0.13636 RFO step: Lambda0=7.037270429D-06 Lambda=-9.64386057D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00585842 RMS(Int)= 0.00003973 Iteration 2 RMS(Cart)= 0.00002464 RMS(Int)= 0.00002794 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64603 0.00002 0.00000 -0.00038 -0.00045 2.64558 R2 2.27118 -0.00006 0.00000 -0.00016 -0.00016 2.27101 R3 5.59260 0.00032 0.00000 0.04877 0.04874 5.64135 R4 2.79441 -0.00001 0.00000 0.00137 0.00146 2.79587 R5 5.39392 0.00021 0.00000 0.02980 0.02975 5.42367 R6 5.62369 0.00018 0.00000 0.03689 0.03691 5.66060 R7 2.64603 0.00002 0.00000 -0.00038 -0.00044 2.64558 R8 2.27118 -0.00006 0.00000 -0.00016 -0.00016 2.27101 R9 5.59259 0.00032 0.00000 0.04878 0.04875 5.64134 R10 2.79441 -0.00001 0.00000 0.00137 0.00145 2.79587 R11 5.39396 0.00021 0.00000 0.02976 0.02970 5.42367 R12 5.62379 0.00018 0.00000 0.03680 0.03682 5.66060 R13 2.94566 -0.00004 0.00000 -0.00102 -0.00105 2.94461 R14 2.06915 0.00004 0.00000 0.00027 0.00021 2.06936 R15 2.07504 -0.00003 0.00000 0.00002 0.00002 2.07506 R16 5.33361 0.00009 0.00000 -0.00098 -0.00097 5.33264 R17 5.23713 0.00010 0.00000 0.00238 0.00241 5.23955 R18 2.86233 0.00000 0.00000 0.00075 0.00073 2.86306 R19 2.06915 0.00004 0.00000 0.00027 0.00021 2.06936 R20 2.07504 -0.00003 0.00000 0.00002 0.00002 2.07506 R21 5.33363 0.00009 0.00000 -0.00100 -0.00098 5.33265 R22 5.23712 0.00010 0.00000 0.00240 0.00243 5.23955 R23 2.86233 0.00000 0.00000 0.00075 0.00073 2.86306 R24 5.29685 0.00007 0.00000 -0.00165 -0.00165 5.29520 R25 5.29696 0.00007 0.00000 -0.00173 -0.00173 5.29522 R26 2.05355 -0.00006 0.00000 0.00008 0.00008 2.05363 R27 2.65324 -0.00003 0.00000 -0.00165 -0.00165 2.65159 R28 5.35975 0.00016 0.00000 0.00628 0.00630 5.36605 R29 2.62687 0.00002 0.00000 0.00213 0.00212 2.62899 R30 2.05355 -0.00006 0.00000 0.00008 0.00008 2.05363 R31 5.35973 0.00016 0.00000 0.00631 0.00633 5.36605 R32 2.62687 0.00002 0.00000 0.00213 0.00212 2.62899 R33 2.04354 0.00002 0.00000 0.00053 0.00051 2.04405 R34 2.63102 0.00003 0.00000 0.00324 0.00335 2.63437 R35 4.29167 0.00011 0.00000 -0.00467 -0.00466 4.28700 R36 5.01908 0.00009 0.00000 0.00516 0.00513 5.02421 R37 4.74138 0.00011 0.00000 0.00204 0.00207 4.74345 R38 2.04354 0.00002 0.00000 0.00053 0.00051 2.04405 R39 4.29164 0.00011 0.00000 -0.00465 -0.00465 4.28700 R40 5.01906 0.00009 0.00000 0.00517 0.00514 5.02420 R41 4.74134 0.00011 0.00000 0.00207 0.00210 4.74344 R42 2.05478 0.00000 0.00000 0.00034 0.00035 2.05512 R43 2.05478 0.00000 0.00000 0.00034 0.00035 2.05512 A1 2.12552 0.00000 0.00000 -0.00004 -0.00009 2.12543 A2 1.53525 0.00003 0.00000 0.00780 0.00778 1.54303 A3 1.87415 0.00001 0.00000 0.00095 0.00103 1.87517 A4 1.95858 0.00001 0.00000 0.00430 0.00430 1.96288 A5 2.27303 0.00000 0.00000 0.00218 0.00220 2.27522 A6 1.89280 0.00003 0.00000 0.00574 0.00575 1.89855 A7 2.28348 -0.00001 0.00000 -0.00091 -0.00093 2.28255 A8 1.81391 0.00002 0.00000 0.00479 0.00479 1.81871 A9 1.45685 0.00003 0.00000 0.00625 0.00626 1.46311 A10 0.73778 -0.00003 0.00000 -0.00562 -0.00559 0.73219 A11 2.12552 0.00000 0.00000 -0.00004 -0.00009 2.12543 A12 1.53528 0.00003 0.00000 0.00778 0.00776 1.54304 A13 1.87415 0.00001 0.00000 0.00095 0.00102 1.87517 A14 1.95859 0.00001 0.00000 0.00429 0.00429 1.96289 A15 2.27305 0.00000 0.00000 0.00216 0.00218 2.27523 A16 1.89279 0.00003 0.00000 0.00576 0.00576 1.89855 A17 2.28348 -0.00001 0.00000 -0.00091 -0.00093 2.28255 A18 1.81392 0.00002 0.00000 0.00479 0.00479 1.81871 A19 1.45687 0.00003 0.00000 0.00624 0.00624 1.46311 A20 0.73777 -0.00003 0.00000 -0.00561 -0.00558 0.73219 A21 1.90771 -0.00002 0.00000 -0.00039 -0.00042 1.90729 A22 1.94128 0.00000 0.00000 -0.00053 -0.00056 1.94072 A23 1.90574 -0.00001 0.00000 0.00201 0.00201 1.90775 A24 1.54132 0.00001 0.00000 0.00038 0.00039 1.54171 A25 1.77634 0.00000 0.00000 -0.00066 -0.00066 1.77569 A26 1.96865 0.00001 0.00000 -0.00040 -0.00040 1.96825 A27 1.84653 -0.00001 0.00000 -0.00186 -0.00185 1.84468 A28 0.98510 -0.00001 0.00000 -0.00080 -0.00079 0.98430 A29 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0.00000 0.00003 0.00003 0.00000 D141 -2.32362 0.00001 0.00000 0.00285 0.00290 -2.32073 D142 -2.72604 0.00000 0.00000 0.00028 0.00029 -2.72575 D143 2.52610 0.00000 0.00000 -0.00248 -0.00249 2.52360 D144 2.38319 0.00000 0.00000 -0.00222 -0.00221 2.38098 D145 -2.15082 -0.00001 0.00000 -0.00259 -0.00261 -2.15343 D146 1.80877 0.00001 0.00000 0.00023 0.00026 1.80903 D147 1.40635 -0.00001 0.00000 -0.00233 -0.00235 1.40400 D148 -0.61200 -0.00002 0.00000 -0.00561 -0.00561 -0.61760 D149 1.18100 -0.00001 0.00000 -0.00386 -0.00386 1.17714 D150 2.95970 0.00000 0.00000 0.00655 0.00655 2.96626 D151 2.78564 -0.00001 0.00000 -0.00750 -0.00749 2.77815 D152 -1.70454 -0.00001 0.00000 -0.00575 -0.00575 -1.71029 D153 0.07416 0.00001 0.00000 0.00467 0.00467 0.07883 D154 -0.51913 0.00001 0.00000 0.00065 0.00066 -0.51846 D155 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D156 2.30633 0.00005 0.00000 0.01638 0.01636 2.32269 D157 2.67343 0.00005 0.00000 0.01657 0.01655 2.68998 D158 1.38630 0.00007 0.00000 0.01697 0.01696 1.40326 D159 -2.68563 0.00005 0.00000 0.01868 0.01866 -2.66697 D160 1.80178 0.00006 0.00000 0.01615 0.01614 1.81792 D161 1.77955 0.00005 0.00000 0.01655 0.01654 1.79609 D162 -2.30630 -0.00005 0.00000 -0.01640 -0.01639 -2.32269 D163 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D164 0.36713 0.00000 0.00000 0.00017 0.00016 0.36729 D165 -0.92001 0.00003 0.00000 0.00057 0.00058 -0.91943 D166 1.29125 0.00000 0.00000 0.00228 0.00228 1.29353 D167 -0.50453 0.00001 0.00000 -0.00025 -0.00024 -0.50477 D168 -0.52676 0.00001 0.00000 0.00015 0.00016 -0.52660 D169 -2.67339 -0.00005 0.00000 -0.01661 -0.01658 -2.68997 D170 -0.36707 0.00000 0.00000 -0.00022 -0.00021 -0.36728 D171 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00000 D172 -1.28710 0.00002 0.00000 0.00036 0.00039 -1.28671 D173 0.92416 0.00000 0.00000 0.00208 0.00209 0.92624 D174 -0.87162 0.00001 0.00000 -0.00045 -0.00044 -0.87206 D175 -0.89385 0.00001 0.00000 -0.00005 -0.00003 -0.89388 D176 -1.38628 -0.00007 0.00000 -0.01698 -0.01698 -1.40326 D177 0.92005 -0.00003 0.00000 -0.00060 -0.00061 0.91943 D178 1.28715 -0.00002 0.00000 -0.00041 -0.00043 1.28672 D179 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D180 2.21127 -0.00002 0.00000 0.00170 0.00169 2.21296 D181 0.41549 -0.00002 0.00000 -0.00083 -0.00084 0.41466 D182 0.39326 -0.00002 0.00000 -0.00043 -0.00043 0.39283 D183 2.68565 -0.00005 0.00000 -0.01870 -0.01868 2.66697 D184 -1.29121 0.00000 0.00000 -0.00232 -0.00232 -1.29352 D185 -0.92410 0.00000 0.00000 -0.00213 -0.00213 -0.92624 D186 -2.21124 0.00002 0.00000 -0.00173 -0.00172 -2.21295 D187 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D188 -1.79576 0.00001 0.00000 -0.00255 -0.00254 -1.79830 D189 -1.81799 0.00000 0.00000 -0.00214 -0.00214 -1.82012 D190 -1.80174 -0.00006 0.00000 -0.01619 -0.01618 -1.81792 D191 0.50459 -0.00001 0.00000 0.00020 0.00019 0.50478 D192 0.87169 -0.00001 0.00000 0.00039 0.00037 0.87206 D193 -0.41545 0.00002 0.00000 0.00079 0.00079 -0.41465 D194 1.79581 -0.00001 0.00000 0.00250 0.00249 1.79830 D195 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D196 -0.02220 0.00000 0.00000 0.00037 0.00037 -0.02182 D197 -1.77948 -0.00005 0.00000 -0.01662 -0.01661 -1.79609 D198 0.52685 -0.00001 0.00000 -0.00024 -0.00024 0.52660 D199 0.89395 -0.00001 0.00000 -0.00004 -0.00006 0.89389 D200 -0.39318 0.00002 0.00000 0.00035 0.00036 -0.39283 D201 1.81807 0.00000 0.00000 0.00207 0.00206 1.82013 D202 0.02229 0.00000 0.00000 -0.00047 -0.00047 0.02183 D203 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D204 1.98901 0.00004 0.00000 0.00907 0.00904 1.99805 D205 0.51914 -0.00001 0.00000 -0.00066 -0.00068 0.51846 D206 -1.98898 -0.00004 0.00000 -0.00911 -0.00907 -1.99805 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.034994 0.001800 NO RMS Displacement 0.005862 0.001200 NO Predicted change in Energy=-4.559795D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518644 -1.141732 -0.260547 2 6 0 -1.518648 1.141726 -0.260589 3 8 0 -2.095069 0.000006 0.308767 4 8 0 -1.953052 2.242225 -0.049767 5 8 0 -1.953044 -2.242224 -0.049685 6 6 0 2.395341 0.779108 -0.516734 7 6 0 2.395346 -0.779114 -0.516698 8 1 0 2.353882 1.174993 -1.536886 9 1 0 3.342198 1.142160 -0.095521 10 1 0 2.353897 -1.175044 -1.536832 11 1 0 3.342202 -1.142141 -0.095462 12 6 0 0.868396 -0.701545 1.477303 13 1 0 0.337142 -1.241161 2.256772 14 6 0 0.868396 0.701617 1.477275 15 1 0 0.337141 1.241263 2.256723 16 6 0 -0.368849 -0.697041 -1.078572 17 1 0 0.030023 -1.343251 -1.848838 18 6 0 -0.368851 0.697009 -1.078598 19 1 0 0.030018 1.343191 -1.848889 20 6 0 1.281770 -1.365539 0.326790 21 1 0 1.130891 -2.440211 0.255893 22 6 0 1.281765 1.365565 0.326734 23 1 0 1.130885 2.440234 0.255795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.283459 0.000000 3 O 1.399982 1.399983 0.000000 4 O 3.418231 1.201769 2.275139 0.000000 5 O 1.201769 3.418231 2.275139 4.484449 0.000000 6 C 4.367440 3.939087 4.631655 4.611647 5.315547 7 C 3.939089 4.367444 4.631657 5.315550 4.611648 8 H 4.689639 4.077564 4.957841 4.679763 5.695503 9 H 5.373191 4.863648 5.570622 5.408503 6.284565 10 H 4.077571 4.689651 4.957850 5.695516 4.679768 11 H 4.863649 5.373191 5.570621 6.284563 5.408504 12 C 2.985272 3.480789 3.261866 4.354112 3.558920 13 H 3.129013 3.931820 3.354231 4.764355 3.401003 14 C 3.480793 2.985271 3.261868 3.558918 4.354116 15 H 3.931826 3.129012 3.354235 3.401000 4.764362 16 C 1.479508 2.317801 2.321728 3.493912 2.440467 17 H 2.227476 3.331070 3.312947 4.474917 2.824476 18 C 2.317801 1.479508 2.321729 2.440467 3.493913 19 H 3.331070 2.227477 3.312947 2.824477 4.474917 20 C 2.870082 3.804436 3.642537 4.860229 3.372585 21 H 2.995462 4.485208 4.045278 5.615099 3.105356 22 C 3.804436 2.870081 3.642537 3.372585 4.860229 23 H 4.485208 2.995463 4.045280 3.105357 5.615100 6 7 8 9 10 6 C 0.000000 7 C 1.558222 0.000000 8 H 1.095059 2.204775 0.000000 9 H 1.098074 2.182937 1.747964 0.000000 10 H 2.204774 1.095058 2.350037 2.902336 0.000000 11 H 2.182937 1.098074 2.902342 2.284301 1.747964 12 C 2.915489 2.512694 3.848817 3.463051 3.393512 13 H 4.001250 3.484513 4.929186 4.499318 4.296872 14 C 2.512695 2.915487 3.393511 2.964366 3.848819 15 H 3.484513 4.001249 4.296871 3.817491 4.929189 16 C 3.183618 2.821916 3.335840 4.256867 2.802112 17 H 3.445814 2.772652 3.440812 4.496876 2.350751 18 C 2.821912 3.183623 2.802101 3.864774 3.335853 19 H 2.772648 3.445821 2.350740 3.753032 3.440828 20 C 2.559509 1.515064 3.328215 3.272960 2.158433 21 H 3.543981 2.225981 4.216570 4.224542 2.512022 22 C 1.515064 2.559509 2.158432 2.115087 3.328219 23 H 2.225981 3.543982 2.512023 2.588112 4.216575 11 12 13 14 15 11 H 0.000000 12 C 2.964360 0.000000 13 H 3.817486 1.086733 0.000000 14 C 3.463042 1.403162 2.159683 0.000000 15 H 4.499308 2.159683 2.482423 1.086733 0.000000 16 C 3.864779 2.839594 3.452392 3.165339 3.921688 17 H 3.753039 3.489680 4.118347 3.993417 4.861035 18 C 4.256870 3.165338 3.921686 2.839592 3.452391 19 H 4.496882 3.993417 4.861034 3.489679 4.118345 20 C 2.115085 1.391203 2.152353 2.401588 3.378221 21 H 2.588114 2.140959 2.463996 3.381088 4.264576 22 C 3.272956 2.401588 3.378221 1.391203 2.152353 23 H 4.224538 3.381088 4.264575 2.140959 2.463995 16 17 18 19 20 16 C 0.000000 17 H 1.081663 0.000000 18 C 1.394051 2.216987 0.000000 19 H 2.216987 2.686442 1.081663 0.000000 20 C 2.268584 2.510124 2.992285 3.692923 0.000000 21 H 2.658695 2.616320 3.724546 4.467232 1.087525 22 C 2.992283 3.692920 2.268581 2.510121 2.731104 23 H 3.724545 4.467229 2.658692 2.616315 3.809425 21 22 23 21 H 0.000000 22 C 3.809424 0.000000 23 H 4.880445 1.087525 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506969 1.141730 -0.207390 2 6 0 1.506970 -1.141729 -0.207389 3 8 0 2.066579 0.000001 0.378480 4 8 0 1.935053 -2.242224 0.016007 5 8 0 1.935051 2.242225 0.016005 6 6 0 -2.397905 -0.779110 -0.577339 7 6 0 -2.397909 0.779112 -0.577333 8 1 0 -2.326776 -1.175014 -1.595845 9 1 0 -3.356621 -1.142153 -0.183854 10 1 0 -2.326788 1.175023 -1.595836 11 1 0 -3.356622 1.142148 -0.183837 12 6 0 -0.929636 0.701579 1.460263 13 1 0 -0.421291 1.241208 2.254853 14 6 0 -0.929638 -0.701583 1.460262 15 1 0 -0.421294 -1.241215 2.254851 16 6 0 0.381467 0.697025 -1.058522 17 1 0 0.005182 1.343220 -1.840082 18 6 0 0.381467 -0.697026 -1.058522 19 1 0 0.005183 -1.343221 -1.840082 20 6 0 -1.309351 1.365552 0.298195 21 1 0 -1.156471 2.440222 0.231699 22 6 0 -1.309350 -1.365552 0.298191 23 1 0 -1.156471 -2.440223 0.231693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241319 0.8488347 0.6473657 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.5591621334 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683394655 A.U. after 11 cycles Convg = 0.9224D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029214 -0.000111183 -0.000009689 2 6 -0.000029342 0.000111197 -0.000009690 3 8 -0.000020231 0.000000133 -0.000072658 4 8 0.000018128 -0.000016510 -0.000028100 5 8 0.000018107 0.000016489 -0.000028096 6 6 0.000006352 -0.000010087 0.000033143 7 6 0.000006078 0.000010235 0.000033221 8 1 -0.000018733 0.000022879 -0.000039179 9 1 -0.000028212 -0.000008966 -0.000026540 10 1 -0.000018788 -0.000023093 -0.000039297 11 1 -0.000028141 0.000009043 -0.000026650 12 6 0.000023892 0.000022069 0.000050509 13 1 0.000046790 0.000020519 -0.000027840 14 6 0.000023693 -0.000022169 0.000050618 15 1 0.000046779 -0.000020524 -0.000027842 16 6 -0.000065457 0.000135674 0.000049732 17 1 -0.000000994 -0.000004775 0.000009396 18 6 -0.000065651 -0.000135832 0.000049873 19 1 -0.000001078 0.000004781 0.000009455 20 6 0.000050129 -0.000040110 0.000018221 21 1 0.000007789 0.000023985 0.000006634 22 6 0.000050259 0.000040406 0.000018146 23 1 0.000007844 -0.000024160 0.000006632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135832 RMS 0.000041795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049390 RMS 0.000010362 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00797 0.00026 0.00128 0.00224 0.00281 Eigenvalues --- 0.00335 0.00531 0.00540 0.00605 0.00682 Eigenvalues --- 0.00802 0.00825 0.00971 0.01023 0.01124 Eigenvalues --- 0.01158 0.01259 0.01472 0.01663 0.01897 Eigenvalues --- 0.02000 0.02016 0.02119 0.02258 0.02313 Eigenvalues --- 0.02652 0.03126 0.03217 0.03346 0.03587 Eigenvalues --- 0.04320 0.04400 0.05701 0.05834 0.06076 Eigenvalues --- 0.06577 0.07141 0.07329 0.07648 0.10531 Eigenvalues --- 0.10794 0.12878 0.13925 0.16322 0.18710 Eigenvalues --- 0.22274 0.25019 0.25252 0.26674 0.27183 Eigenvalues --- 0.27399 0.27872 0.28291 0.28969 0.31729 Eigenvalues --- 0.32552 0.35398 0.35734 0.39208 0.39239 Eigenvalues --- 0.43792 0.96289 0.97519 Eigenvectors required to have negative eigenvalues: R39 R35 R36 R40 R41 1 0.30875 0.30875 0.21625 0.21625 0.15714 R37 R5 R11 R16 R21 1 0.15714 0.15143 0.15143 0.13661 0.13661 RFO step: Lambda0=8.207450991D-08 Lambda=-2.51541844D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00111787 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64558 0.00001 0.00000 0.00011 0.00011 2.64570 R2 2.27101 -0.00003 0.00000 -0.00007 -0.00007 2.27094 R3 5.64135 0.00004 0.00000 0.00851 0.00850 5.64985 R4 2.79587 -0.00003 0.00000 0.00000 0.00001 2.79587 R5 5.42367 0.00001 0.00000 0.00501 0.00501 5.42868 R6 5.66060 0.00000 0.00000 0.00502 0.00502 5.66562 R7 2.64558 0.00001 0.00000 0.00011 0.00011 2.64570 R8 2.27101 -0.00003 0.00000 -0.00007 -0.00007 2.27094 R9 5.64134 0.00004 0.00000 0.00851 0.00851 5.64985 R10 2.79587 -0.00003 0.00000 0.00000 0.00000 2.79587 R11 5.42367 0.00001 0.00000 0.00501 0.00501 5.42868 R12 5.66060 0.00000 0.00000 0.00501 0.00501 5.66562 R13 2.94461 -0.00003 0.00000 0.00000 0.00000 2.94461 R14 2.06936 0.00002 0.00000 0.00008 0.00008 2.06944 R15 2.07506 -0.00003 0.00000 -0.00010 -0.00010 2.07496 R16 5.33264 0.00000 0.00000 -0.00173 -0.00173 5.33091 R17 5.23955 0.00000 0.00000 -0.00416 -0.00415 5.23539 R18 2.86306 -0.00002 0.00000 0.00004 0.00004 2.86310 R19 2.06936 0.00002 0.00000 0.00008 0.00008 2.06944 R20 2.07506 -0.00003 0.00000 -0.00010 -0.00010 2.07496 R21 5.33265 0.00000 0.00000 -0.00174 -0.00174 5.33091 R22 5.23955 0.00000 0.00000 -0.00416 -0.00416 5.23539 R23 2.86306 -0.00002 0.00000 0.00004 0.00004 2.86310 R24 5.29520 0.00000 0.00000 -0.00237 -0.00237 5.29284 R25 5.29522 0.00000 0.00000 -0.00239 -0.00239 5.29283 R26 2.05363 -0.00005 0.00000 -0.00011 -0.00011 2.05352 R27 2.65159 -0.00002 0.00000 -0.00022 -0.00022 2.65137 R28 5.36605 0.00001 0.00000 0.00098 0.00098 5.36704 R29 2.62899 0.00000 0.00000 0.00012 0.00012 2.62911 R30 2.05363 -0.00005 0.00000 -0.00011 -0.00011 2.05352 R31 5.36605 0.00001 0.00000 0.00099 0.00099 5.36704 R32 2.62899 0.00000 0.00000 0.00012 0.00012 2.62911 R33 2.04405 0.00000 0.00000 0.00001 0.00001 2.04406 R34 2.63437 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0.00001 0.00000 0.00283 0.00283 1.82075 D161 1.79609 0.00001 0.00000 0.00278 0.00278 1.79888 D162 -2.32269 -0.00001 0.00000 -0.00311 -0.00311 -2.32580 D163 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D164 0.36729 0.00000 0.00000 0.00014 0.00014 0.36743 D165 -0.91943 0.00001 0.00000 -0.00006 -0.00006 -0.91949 D166 1.29353 0.00000 0.00000 -0.00153 -0.00153 1.29199 D167 -0.50477 0.00000 0.00000 -0.00027 -0.00027 -0.50504 D168 -0.52660 0.00001 0.00000 -0.00032 -0.00032 -0.52692 D169 -2.68997 -0.00001 0.00000 -0.00325 -0.00325 -2.69322 D170 -0.36728 0.00000 0.00000 -0.00015 -0.00015 -0.36743 D171 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D172 -1.28671 0.00000 0.00000 -0.00020 -0.00020 -1.28691 D173 0.92624 0.00000 0.00000 -0.00168 -0.00168 0.92457 D174 -0.87206 0.00000 0.00000 -0.00041 -0.00041 -0.87247 D175 -0.89388 0.00000 0.00000 -0.00046 -0.00046 -0.89435 D176 -1.40326 -0.00002 0.00000 -0.00305 -0.00305 -1.40631 D177 0.91943 -0.00001 0.00000 0.00005 0.00005 0.91949 D178 1.28672 0.00000 0.00000 0.00019 0.00019 1.28691 D179 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D180 2.21296 -0.00001 0.00000 -0.00148 -0.00148 2.21148 D181 0.41466 0.00000 0.00000 -0.00021 -0.00022 0.41444 D182 0.39283 0.00000 0.00000 -0.00026 -0.00026 0.39257 D183 2.66697 -0.00001 0.00000 -0.00157 -0.00157 2.66540 D184 -1.29352 0.00000 0.00000 0.00153 0.00153 -1.29199 D185 -0.92624 0.00000 0.00000 0.00167 0.00167 -0.92457 D186 -2.21295 0.00001 0.00000 0.00147 0.00147 -2.21148 D187 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D188 -1.79830 0.00000 0.00000 0.00126 0.00126 -1.79704 D189 -1.82012 0.00001 0.00000 0.00121 0.00121 -1.81891 D190 -1.81792 -0.00001 0.00000 -0.00284 -0.00284 -1.82075 D191 0.50478 0.00000 0.00000 0.00026 0.00026 0.50504 D192 0.87206 0.00000 0.00000 0.00040 0.00040 0.87247 D193 -0.41465 0.00000 0.00000 0.00021 0.00021 -0.41444 D194 1.79830 0.00000 0.00000 -0.00127 -0.00127 1.79703 D195 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D196 -0.02182 0.00000 0.00000 -0.00005 -0.00005 -0.02188 D197 -1.79609 -0.00001 0.00000 -0.00279 -0.00279 -1.79888 D198 0.52660 -0.00001 0.00000 0.00031 0.00031 0.52692 D199 0.89389 0.00000 0.00000 0.00045 0.00045 0.89434 D200 -0.39283 0.00000 0.00000 0.00026 0.00026 -0.39257 D201 1.82013 -0.00001 0.00000 -0.00122 -0.00122 1.81891 D202 0.02183 0.00000 0.00000 0.00004 0.00004 0.02187 D203 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D204 1.99805 0.00002 0.00000 0.00196 0.00196 2.00001 D205 0.51846 0.00000 0.00000 0.00016 0.00016 0.51863 D206 -1.99805 -0.00002 0.00000 -0.00196 -0.00196 -2.00001 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.006958 0.001800 NO RMS Displacement 0.001118 0.001200 YES Predicted change in Energy=-1.216742D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520438 -1.141803 -0.262132 2 6 0 -1.520441 1.141798 -0.262180 3 8 0 -2.098750 0.000009 0.305264 4 8 0 -1.955276 2.242341 -0.052705 5 8 0 -1.955270 -2.242339 -0.052611 6 6 0 2.395026 0.779109 -0.517043 7 6 0 2.395028 -0.779111 -0.517014 8 1 0 2.352579 1.175100 -1.537156 9 1 0 3.342254 1.142103 -0.096756 10 1 0 2.352579 -1.175141 -1.537112 11 1 0 3.342259 -1.142087 -0.096716 12 6 0 0.870152 -0.701487 1.478540 13 1 0 0.340272 -1.241173 2.258813 14 6 0 0.870149 0.701558 1.478512 15 1 0 0.340266 1.241272 2.258763 16 6 0 -0.368568 -0.697042 -1.077200 17 1 0 0.031150 -1.343013 -1.847234 18 6 0 -0.368569 0.697005 -1.077229 19 1 0 0.031148 1.342945 -1.847290 20 6 0 1.282214 -1.365543 0.327516 21 1 0 1.131587 -2.440247 0.257021 22 6 0 1.282209 1.365570 0.327461 23 1 0 1.131576 2.440270 0.256923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.283601 0.000000 3 O 1.400042 1.400042 0.000000 4 O 3.418388 1.201731 2.275254 0.000000 5 O 1.201731 3.418388 2.275254 4.484680 0.000000 6 C 4.368723 3.940479 4.634352 4.613218 5.316947 7 C 3.940480 4.368722 4.634352 5.316945 4.613220 8 H 4.689775 4.077616 4.958799 4.679766 5.695641 9 H 5.374881 4.865508 5.574095 5.410757 6.286506 10 H 4.077615 4.689769 4.958796 5.695635 4.679767 11 H 4.865509 5.374881 5.574096 6.286506 5.410759 12 C 2.989772 3.484643 3.268494 4.358197 3.563938 13 H 3.134849 3.936522 3.362397 4.769437 3.408010 14 C 3.484642 2.989772 3.268493 3.563939 4.358195 15 H 3.936519 3.134849 3.362394 3.408011 4.769432 16 C 1.479511 2.317844 2.321771 3.493881 2.440358 17 H 2.227209 3.330783 3.312617 4.474482 2.824062 18 C 2.317844 1.479511 2.321771 2.440358 3.493881 19 H 3.330783 2.227209 3.312618 2.824062 4.474482 20 C 2.872735 3.806491 3.646389 4.862380 3.375585 21 H 2.998118 4.487077 4.048735 5.617053 3.108653 22 C 3.806490 2.872733 3.646387 3.375583 4.862379 23 H 4.487075 2.998114 4.048731 3.108649 5.617050 6 7 8 9 10 6 C 0.000000 7 C 1.558221 0.000000 8 H 1.095099 2.204866 0.000000 9 H 1.098019 2.182869 1.747941 0.000000 10 H 2.204866 1.095099 2.350241 2.902361 0.000000 11 H 2.182869 1.098019 2.902359 2.284189 1.747941 12 C 2.915434 2.512669 3.848843 3.462899 3.393537 13 H 4.001116 3.484356 4.929213 4.498956 4.296835 14 C 2.512668 2.915435 3.393537 2.964263 3.848842 15 H 3.484356 4.001117 4.296835 3.817099 4.929211 16 C 3.182805 2.820994 3.334833 4.256046 2.800846 17 H 3.443940 2.770450 3.438906 4.494818 2.348061 18 C 2.820994 3.182803 2.800849 3.863891 3.334827 19 H 2.770449 3.443935 2.348063 3.750751 3.438897 20 C 2.559524 1.515086 3.328295 3.272928 2.158418 21 H 3.543968 2.225935 4.216708 4.224386 2.512017 22 C 1.515086 2.559524 2.158419 2.115109 3.328293 23 H 2.225935 3.543968 2.512016 2.587939 4.216706 11 12 13 14 15 11 H 0.000000 12 C 2.964265 0.000000 13 H 3.817101 1.086674 0.000000 14 C 3.462903 1.403046 2.159593 0.000000 15 H 4.498960 2.159593 2.482445 1.086674 0.000000 16 C 3.863890 2.840115 3.453624 3.165780 3.922774 17 H 3.750750 3.489449 4.118926 3.993091 4.861409 18 C 4.256044 3.165780 3.922775 2.840115 3.453624 19 H 4.494813 3.993091 4.861410 3.489449 4.118928 20 C 2.115109 1.391266 2.152355 2.401562 3.378235 21 H 2.587938 2.140967 2.463966 3.381025 4.264592 22 C 3.272930 2.401562 3.378235 1.391266 2.152355 23 H 4.224388 3.381025 4.264592 2.140967 2.463967 16 17 18 19 20 16 C 0.000000 17 H 1.081668 0.000000 18 C 1.394047 2.216835 0.000000 19 H 2.216835 2.685958 1.081668 0.000000 20 C 2.268304 2.509025 2.992073 3.691999 0.000000 21 H 2.658829 2.615870 3.724653 4.466725 1.087495 22 C 2.992074 3.692001 2.268304 2.509026 2.731113 23 H 3.724653 4.466727 2.658829 2.615871 3.809448 21 22 23 21 H 0.000000 22 C 3.809448 0.000000 23 H 4.880517 1.087495 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508460 1.141800 -0.206702 2 6 0 1.508459 -1.141801 -0.206702 3 8 0 2.069356 -0.000001 0.377939 4 8 0 1.936762 -2.242340 0.015843 5 8 0 1.936764 2.242339 0.015844 6 6 0 -2.397514 -0.779111 -0.579802 7 6 0 -2.397514 0.779109 -0.579805 8 1 0 -2.324254 -1.175123 -1.598158 9 1 0 -3.357014 -1.142094 -0.188330 10 1 0 -2.324251 1.175117 -1.598163 11 1 0 -3.357014 1.142095 -0.188337 12 6 0 -0.933651 0.701525 1.460928 13 1 0 -0.427595 1.241225 2.256849 14 6 0 -0.933650 -0.701521 1.460929 15 1 0 -0.427593 -1.241219 2.256851 16 6 0 0.381751 0.697024 -1.056204 17 1 0 0.005492 1.342979 -1.837981 18 6 0 0.381750 -0.697023 -1.056204 19 1 0 0.005490 -1.342978 -1.837981 20 6 0 -1.310733 1.365557 0.297961 21 1 0 -1.158041 2.440259 0.232029 22 6 0 -1.310732 -1.365556 0.297964 23 1 0 -1.158038 -2.440258 0.232033 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240725 0.8477958 0.6467480 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3789341964 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683396698 A.U. after 9 cycles Convg = 0.4322D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005412 -0.000009039 0.000002978 2 6 0.000005394 0.000009013 0.000002991 3 8 0.000003561 0.000000010 -0.000006114 4 8 0.000000429 0.000004693 0.000009717 5 8 0.000000434 -0.000004695 0.000009720 6 6 -0.000006710 -0.000002615 0.000000575 7 6 -0.000006763 0.000002618 0.000000620 8 1 -0.000006201 0.000005636 -0.000016111 9 1 -0.000002612 0.000001445 -0.000009858 10 1 -0.000006190 -0.000005664 -0.000016149 11 1 -0.000002612 -0.000001430 -0.000009844 12 6 0.000010057 -0.000011209 0.000000914 13 1 0.000010549 0.000000305 -0.000000953 14 6 0.000010060 0.000011184 0.000000935 15 1 0.000010549 -0.000000301 -0.000000955 16 6 -0.000003510 0.000046133 0.000016847 17 1 -0.000008706 -0.000004299 0.000006337 18 6 -0.000003503 -0.000046104 0.000016822 19 1 -0.000008713 0.000004298 0.000006341 20 6 0.000001166 0.000001632 -0.000004764 21 1 -0.000001632 0.000004411 -0.000002641 22 6 0.000001164 -0.000001597 -0.000004768 23 1 -0.000001624 -0.000004426 -0.000002639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046133 RMS 0.000010360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018563 RMS 0.000001992 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00792 0.00026 0.00128 0.00224 0.00269 Eigenvalues --- 0.00326 0.00530 0.00540 0.00610 0.00682 Eigenvalues --- 0.00800 0.00825 0.00967 0.01023 0.01124 Eigenvalues --- 0.01158 0.01259 0.01472 0.01663 0.01896 Eigenvalues --- 0.01999 0.02016 0.02119 0.02258 0.02313 Eigenvalues --- 0.02652 0.03126 0.03217 0.03346 0.03587 Eigenvalues --- 0.04320 0.04399 0.05700 0.05833 0.06076 Eigenvalues --- 0.06576 0.07141 0.07328 0.07647 0.10524 Eigenvalues --- 0.10793 0.12877 0.13922 0.16321 0.18708 Eigenvalues --- 0.22273 0.25018 0.25251 0.26673 0.27182 Eigenvalues --- 0.27398 0.27872 0.28289 0.28968 0.31729 Eigenvalues --- 0.32552 0.35398 0.35733 0.39208 0.39238 Eigenvalues --- 0.43790 0.96289 0.97519 Eigenvectors required to have negative eigenvalues: R39 R35 R36 R40 R41 1 0.30841 0.30840 0.21645 0.21645 0.15717 R37 R5 R11 R16 R21 1 0.15716 0.15079 0.15078 0.13686 0.13685 RFO step: Lambda0=3.039440982D-10 Lambda=-2.85835596D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008885 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64570 0.00000 0.00000 0.00001 0.00001 2.64570 R2 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 R3 5.64985 0.00000 0.00000 0.00062 0.00062 5.65047 R4 2.79587 0.00000 0.00000 -0.00002 -0.00002 2.79585 R5 5.42868 0.00000 0.00000 0.00037 0.00037 5.42905 R6 5.66562 0.00000 0.00000 0.00019 0.00019 5.66581 R7 2.64570 0.00000 0.00000 0.00001 0.00001 2.64570 R8 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 R9 5.64985 0.00000 0.00000 0.00062 0.00062 5.65047 R10 2.79587 0.00000 0.00000 -0.00002 -0.00002 2.79585 R11 5.42868 0.00000 0.00000 0.00037 0.00037 5.42905 R12 5.66562 0.00000 0.00000 0.00019 0.00019 5.66581 R13 2.94461 0.00000 0.00000 0.00001 0.00001 2.94462 R14 2.06944 0.00001 0.00000 0.00003 0.00003 2.06947 R15 2.07496 0.00000 0.00000 0.00000 0.00000 2.07495 R16 5.33091 0.00000 0.00000 -0.00018 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2.21124 D181 0.41444 0.00000 0.00000 -0.00003 -0.00003 0.41441 D182 0.39257 0.00000 0.00000 -0.00004 -0.00004 0.39253 D183 2.66540 0.00000 0.00000 0.00004 0.00004 2.66543 D184 -1.29199 0.00000 0.00000 0.00024 0.00024 -1.29175 D185 -0.92457 0.00000 0.00000 0.00026 0.00026 -0.92431 D186 -2.21148 0.00000 0.00000 0.00024 0.00024 -2.21124 D187 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D188 -1.79704 0.00000 0.00000 0.00021 0.00021 -1.79683 D189 -1.81891 0.00000 0.00000 0.00020 0.00020 -1.81871 D190 -1.82075 0.00000 0.00000 -0.00017 -0.00017 -1.82092 D191 0.50504 0.00000 0.00000 0.00003 0.00003 0.50507 D192 0.87247 0.00000 0.00000 0.00005 0.00005 0.87252 D193 -0.41444 0.00000 0.00000 0.00003 0.00003 -0.41441 D194 1.79703 0.00000 0.00000 -0.00021 -0.00021 1.79683 D195 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D196 -0.02188 0.00000 0.00000 -0.00001 -0.00001 -0.02189 D197 -1.79888 0.00000 0.00000 -0.00016 -0.00016 -1.79904 D198 0.52692 0.00000 0.00000 0.00004 0.00004 0.52696 D199 0.89434 0.00000 0.00000 0.00006 0.00006 0.89440 D200 -0.39257 0.00000 0.00000 0.00004 0.00004 -0.39253 D201 1.81891 0.00000 0.00000 -0.00019 -0.00019 1.81871 D202 0.02187 0.00000 0.00000 0.00002 0.00002 0.02189 D203 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D204 2.00001 0.00000 0.00000 0.00016 0.00016 2.00017 D205 0.51863 0.00000 0.00000 0.00004 0.00004 0.51866 D206 -2.00001 0.00000 0.00000 -0.00016 -0.00016 -2.00017 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000695 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-1.413984D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4 -DE/DX = 0.0 ! ! R2 R(1,5) 1.2017 -DE/DX = 0.0 ! ! R3 R(1,12) 2.9898 -DE/DX = 0.0 ! ! R4 R(1,16) 1.4795 -DE/DX = 0.0 ! ! R5 R(1,20) 2.8727 -DE/DX = 0.0 ! ! R6 R(1,21) 2.9981 -DE/DX = 0.0 ! ! R7 R(2,3) 1.4 -DE/DX = 0.0 ! ! R8 R(2,4) 1.2017 -DE/DX = 0.0 ! ! R9 R(2,14) 2.9898 -DE/DX = 0.0 ! ! R10 R(2,18) 1.4795 -DE/DX = 0.0 ! ! R11 R(2,22) 2.8727 -DE/DX = 0.0 ! ! R12 R(2,23) 2.9981 -DE/DX = 0.0 ! ! R13 R(6,7) 1.5582 -DE/DX = 0.0 ! ! R14 R(6,8) 1.0951 -DE/DX = 0.0 ! ! R15 R(6,9) 1.098 -DE/DX = 0.0 ! ! R16 R(6,18) 2.821 -DE/DX = 0.0 ! ! R17 R(6,19) 2.7704 -DE/DX = 0.0 ! ! R18 R(6,22) 1.5151 -DE/DX = 0.0 ! ! R19 R(7,10) 1.0951 -DE/DX = 0.0 ! ! R20 R(7,11) 1.098 -DE/DX = 0.0 ! ! R21 R(7,16) 2.821 -DE/DX = 0.0 ! ! R22 R(7,17) 2.7704 -DE/DX = 0.0 ! ! R23 R(7,20) 1.5151 -DE/DX = 0.0 ! ! R24 R(8,18) 2.8008 -DE/DX = 0.0 ! ! R25 R(10,16) 2.8008 -DE/DX = 0.0 ! ! R26 R(12,13) 1.0867 -DE/DX = 0.0 ! ! R27 R(12,14) 1.403 -DE/DX = 0.0 ! ! R28 R(12,16) 2.8401 -DE/DX = 0.0 ! ! R29 R(12,20) 1.3913 -DE/DX = 0.0 ! ! R30 R(14,15) 1.0867 -DE/DX = 0.0 ! ! R31 R(14,18) 2.8401 -DE/DX = 0.0 ! ! R32 R(14,22) 1.3913 -DE/DX = 0.0 ! ! R33 R(16,17) 1.0817 -DE/DX = 0.0 ! ! R34 R(16,18) 1.394 -DE/DX = 0.0 ! ! R35 R(16,20) 2.2683 -DE/DX = 0.0 ! ! R36 R(16,21) 2.6588 -DE/DX = 0.0 ! ! R37 R(17,20) 2.509 -DE/DX = 0.0 ! ! R38 R(18,19) 1.0817 -DE/DX = 0.0 ! ! R39 R(18,22) 2.2683 -DE/DX = 0.0 ! ! R40 R(18,23) 2.6588 -DE/DX = 0.0 ! ! R41 R(19,22) 2.509 -DE/DX = 0.0 ! ! R42 R(20,21) 1.0875 -DE/DX = 0.0 ! ! R43 R(22,23) 1.0875 -DE/DX = 0.0 ! ! A1 A(3,1,5) 121.7866 -DE/DX = 0.0 ! ! A2 A(3,1,12) 88.5229 -DE/DX = 0.0 ! ! A3 A(3,1,16) 107.4391 -DE/DX = 0.0 ! ! A4 A(3,1,20) 112.5398 -DE/DX = 0.0 ! ! A5 A(3,1,21) 130.4221 -DE/DX = 0.0 ! ! A6 A(5,1,12) 108.8255 -DE/DX = 0.0 ! ! A7 A(5,1,16) 130.7725 -DE/DX = 0.0 ! ! A8 A(5,1,20) 104.235 -DE/DX = 0.0 ! ! A9 A(5,1,21) 83.8727 -DE/DX = 0.0 ! ! A10 A(12,1,21) 41.8993 -DE/DX = 0.0 ! ! A11 A(3,2,4) 121.7866 -DE/DX = 0.0 ! ! A12 A(3,2,14) 88.5228 -DE/DX = 0.0 ! ! A13 A(3,2,18) 107.4391 -DE/DX = 0.0 ! ! A14 A(3,2,22) 112.5398 -DE/DX = 0.0 ! ! A15 A(3,2,23) 130.4221 -DE/DX = 0.0 ! ! A16 A(4,2,14) 108.8255 -DE/DX = 0.0 ! ! A17 A(4,2,18) 130.7725 -DE/DX = 0.0 ! ! A18 A(4,2,22) 104.2349 -DE/DX = 0.0 ! ! A19 A(4,2,23) 83.8726 -DE/DX = 0.0 ! ! A20 A(14,2,23) 41.8993 -DE/DX = 0.0 ! ! A21 A(1,3,2) 109.283 -DE/DX = 0.0 ! ! A22 A(7,6,8) 111.1997 -DE/DX = 0.0 ! ! A23 A(7,6,9) 109.304 -DE/DX = 0.0 ! ! A24 A(7,6,18) 88.3325 -DE/DX = 0.0 ! ! A25 A(7,6,19) 101.7433 -DE/DX = 0.0 ! ! A26 A(7,6,22) 112.7724 -DE/DX = 0.0 ! ! A27 A(8,6,9) 105.6913 -DE/DX = 0.0 ! ! A28 A(8,6,19) 56.3621 -DE/DX = 0.0 ! ! A29 A(8,6,22) 110.5357 -DE/DX = 0.0 ! ! A30 A(9,6,18) 158.5517 -DE/DX = 0.0 ! ! A31 A(9,6,19) 148.4932 -DE/DX = 0.0 ! ! A32 A(9,6,22) 106.996 -DE/DX = 0.0 ! ! A33 A(6,7,10) 111.1997 -DE/DX = 0.0 ! ! A34 A(6,7,11) 109.304 -DE/DX = 0.0 ! ! A35 A(6,7,16) 88.3326 -DE/DX = 0.0 ! ! A36 A(6,7,17) 101.7435 -DE/DX = 0.0 ! ! A37 A(6,7,20) 112.7724 -DE/DX = 0.0 ! ! A38 A(10,7,11) 105.6913 -DE/DX = 0.0 ! ! A39 A(10,7,17) 56.3619 -DE/DX = 0.0 ! ! A40 A(10,7,20) 110.5357 -DE/DX = 0.0 ! ! A41 A(11,7,16) 158.5517 -DE/DX = 0.0 ! ! A42 A(11,7,17) 148.493 -DE/DX = 0.0 ! ! A43 A(11,7,20) 106.996 -DE/DX = 0.0 ! ! A44 A(1,12,13) 87.4216 -DE/DX = 0.0 ! ! A45 A(1,12,14) 98.4682 -DE/DX = 0.0 ! ! A46 A(13,12,14) 119.7788 -DE/DX = 0.0 ! ! A47 A(13,12,16) 115.7373 -DE/DX = 0.0 ! ! A48 A(13,12,20) 120.0941 -DE/DX = 0.0 ! ! A49 A(14,12,16) 89.9092 -DE/DX = 0.0 ! ! A50 A(14,12,20) 118.5084 -DE/DX = 0.0 ! ! A51 A(2,14,12) 98.4683 -DE/DX = 0.0 ! ! A52 A(2,14,15) 87.4216 -DE/DX = 0.0 ! ! A53 A(12,14,15) 119.7788 -DE/DX = 0.0 ! ! A54 A(12,14,18) 89.9092 -DE/DX = 0.0 ! ! A55 A(12,14,22) 118.5084 -DE/DX = 0.0 ! ! A56 A(15,14,18) 115.7373 -DE/DX = 0.0 ! ! A57 A(15,14,22) 120.0941 -DE/DX = 0.0 ! ! A58 A(1,16,7) 130.133 -DE/DX = 0.0 ! ! A59 A(1,16,10) 142.7064 -DE/DX = 0.0 ! ! A60 A(1,16,17) 120.024 -DE/DX = 0.0 ! ! A61 A(1,16,18) 107.4951 -DE/DX = 0.0 ! ! A62 A(7,16,12) 52.6979 -DE/DX = 0.0 ! ! A63 A(7,16,18) 91.6674 -DE/DX = 0.0 ! ! A64 A(7,16,21) 47.8203 -DE/DX = 0.0 ! ! A65 A(10,16,12) 73.9638 -DE/DX = 0.0 ! ! A66 A(10,16,17) 54.6998 -DE/DX = 0.0 ! ! A67 A(10,16,18) 99.8283 -DE/DX = 0.0 ! ! A68 A(10,16,20) 49.0295 -DE/DX = 0.0 ! ! A69 A(10,16,21) 54.7127 -DE/DX = 0.0 ! ! A70 A(12,16,17) 118.5878 -DE/DX = 0.0 ! ! A71 A(12,16,18) 90.0908 -DE/DX = 0.0 ! ! A72 A(12,16,21) 45.6794 -DE/DX = 0.0 ! ! A73 A(17,16,18) 126.6685 -DE/DX = 0.0 ! ! A74 A(17,16,21) 75.9478 -DE/DX = 0.0 ! ! A75 A(18,16,20) 107.1412 -DE/DX = 0.0 ! ! A76 A(18,16,21) 130.9682 -DE/DX = 0.0 ! ! A77 A(2,18,6) 130.1329 -DE/DX = 0.0 ! ! A78 A(2,18,8) 142.7062 -DE/DX = 0.0 ! ! A79 A(2,18,16) 107.4951 -DE/DX = 0.0 ! ! A80 A(2,18,19) 120.024 -DE/DX = 0.0 ! ! A81 A(6,18,14) 52.6979 -DE/DX = 0.0 ! ! A82 A(6,18,16) 91.6675 -DE/DX = 0.0 ! ! A83 A(6,18,23) 47.8203 -DE/DX = 0.0 ! ! A84 A(8,18,14) 73.9638 -DE/DX = 0.0 ! ! A85 A(8,18,16) 99.8284 -DE/DX = 0.0 ! ! A86 A(8,18,19) 54.6998 -DE/DX = 0.0 ! ! A87 A(8,18,22) 49.0295 -DE/DX = 0.0 ! ! A88 A(8,18,23) 54.7127 -DE/DX = 0.0 ! ! A89 A(14,18,16) 90.0908 -DE/DX = 0.0 ! ! A90 A(14,18,19) 118.5879 -DE/DX = 0.0 ! ! A91 A(14,18,23) 45.6794 -DE/DX = 0.0 ! ! A92 A(16,18,19) 126.6685 -DE/DX = 0.0 ! ! A93 A(16,18,22) 107.1413 -DE/DX = 0.0 ! ! A94 A(16,18,23) 130.9682 -DE/DX = 0.0 ! ! A95 A(19,18,23) 75.9479 -DE/DX = 0.0 ! ! A96 A(1,20,7) 124.8906 -DE/DX = 0.0 ! ! A97 A(1,20,17) 48.3122 -DE/DX = 0.0 ! ! A98 A(7,20,12) 119.6007 -DE/DX = 0.0 ! ! A99 A(7,20,21) 116.6224 -DE/DX = 0.0 ! ! A100 A(12,20,17) 124.4113 -DE/DX = 0.0 ! ! A101 A(12,20,21) 118.9663 -DE/DX = 0.0 ! ! A102 A(17,20,21) 83.317 -DE/DX = 0.0 ! ! A103 A(2,22,6) 124.8907 -DE/DX = 0.0 ! ! A104 A(2,22,19) 48.3122 -DE/DX = 0.0 ! ! A105 A(6,22,14) 119.6007 -DE/DX = 0.0 ! ! A106 A(6,22,23) 116.6224 -DE/DX = 0.0 ! ! A107 A(14,22,19) 124.4113 -DE/DX = 0.0 ! ! A108 A(14,22,23) 118.9663 -DE/DX = 0.0 ! ! A109 A(19,22,23) 83.317 -DE/DX = 0.0 ! ! D1 D(5,1,3,2) -171.2724 -DE/DX = 0.0 ! ! D2 D(12,1,3,2) 77.3957 -DE/DX = 0.0 ! ! D3 D(16,1,3,2) 9.1695 -DE/DX = 0.0 ! ! D4 D(20,1,3,2) 63.9491 -DE/DX = 0.0 ! ! D5 D(21,1,3,2) 77.4509 -DE/DX = 0.0 ! ! D6 D(3,1,12,13) 84.9134 -DE/DX = 0.0 ! ! D7 D(3,1,12,14) -34.8178 -DE/DX = 0.0 ! ! D8 D(5,1,12,13) -38.3111 -DE/DX = 0.0 ! ! D9 D(5,1,12,14) -158.0423 -DE/DX = 0.0 ! ! D10 D(21,1,12,13) -95.0237 -DE/DX = 0.0 ! ! D11 D(21,1,12,14) 145.2452 -DE/DX = 0.0 ! ! D12 D(3,1,16,7) 102.2482 -DE/DX = 0.0 ! ! D13 D(3,1,16,10) 129.6251 -DE/DX = 0.0 ! ! D14 D(3,1,16,17) -160.4189 -DE/DX = 0.0 ! ! D15 D(3,1,16,18) -5.5486 -DE/DX = 0.0 ! ! D16 D(5,1,16,7) -77.2559 -DE/DX = 0.0 ! ! D17 D(5,1,16,10) -49.879 -DE/DX = 0.0 ! ! D18 D(5,1,16,17) 20.0771 -DE/DX = 0.0 ! ! D19 D(5,1,16,18) 174.9473 -DE/DX = 0.0 ! ! D20 D(3,1,20,7) -89.5735 -DE/DX = 0.0 ! ! D21 D(3,1,20,17) -124.7276 -DE/DX = 0.0 ! ! D22 D(5,1,20,7) 136.5048 -DE/DX = 0.0 ! ! D23 D(5,1,20,17) 101.3506 -DE/DX = 0.0 ! ! D24 D(4,2,3,1) 171.2724 -DE/DX = 0.0 ! ! D25 D(14,2,3,1) -77.3957 -DE/DX = 0.0 ! ! D26 D(18,2,3,1) -9.1695 -DE/DX = 0.0 ! ! D27 D(22,2,3,1) -63.9492 -DE/DX = 0.0 ! ! D28 D(23,2,3,1) -77.451 -DE/DX = 0.0 ! ! D29 D(3,2,14,12) 34.8179 -DE/DX = 0.0 ! ! D30 D(3,2,14,15) -84.9132 -DE/DX = 0.0 ! ! D31 D(4,2,14,12) 158.0424 -DE/DX = 0.0 ! ! D32 D(4,2,14,15) 38.3113 -DE/DX = 0.0 ! ! D33 D(23,2,14,12) -145.2451 -DE/DX = 0.0 ! ! D34 D(23,2,14,15) 95.0237 -DE/DX = 0.0 ! ! D35 D(3,2,18,6) -102.2483 -DE/DX = 0.0 ! ! D36 D(3,2,18,8) -129.6252 -DE/DX = 0.0 ! ! D37 D(3,2,18,16) 5.5486 -DE/DX = 0.0 ! ! D38 D(3,2,18,19) 160.4189 -DE/DX = 0.0 ! ! D39 D(4,2,18,6) 77.2558 -DE/DX = 0.0 ! ! D40 D(4,2,18,8) 49.8789 -DE/DX = 0.0 ! ! D41 D(4,2,18,16) -174.9473 -DE/DX = 0.0 ! ! D42 D(4,2,18,19) -20.077 -DE/DX = 0.0 ! ! D43 D(3,2,22,6) 89.5737 -DE/DX = 0.0 ! ! D44 D(3,2,22,19) 124.7276 -DE/DX = 0.0 ! ! D45 D(4,2,22,6) -136.5046 -DE/DX = 0.0 ! ! D46 D(4,2,22,19) -101.3507 -DE/DX = 0.0 ! ! D47 D(8,6,7,10) -0.0002 -DE/DX = 0.0 ! ! D48 D(8,6,7,11) 116.3098 -DE/DX = 0.0 ! ! D49 D(8,6,7,16) -76.1586 -DE/DX = 0.0 ! ! D50 D(8,6,7,17) -58.2494 -DE/DX = 0.0 ! ! D51 D(8,6,7,20) -124.8123 -DE/DX = 0.0 ! ! D52 D(9,6,7,10) -116.3102 -DE/DX = 0.0 ! ! D53 D(9,6,7,11) -0.0002 -DE/DX = 0.0 ! ! D54 D(9,6,7,16) 167.5314 -DE/DX = 0.0 ! ! D55 D(9,6,7,17) -174.5594 -DE/DX = 0.0 ! ! D56 D(9,6,7,20) 118.8777 -DE/DX = 0.0 ! ! D57 D(18,6,7,10) 76.1584 -DE/DX = 0.0 ! ! D58 D(18,6,7,11) -167.5316 -DE/DX = 0.0 ! ! D59 D(18,6,7,16) -0.0001 -DE/DX = 0.0 ! ! D60 D(18,6,7,17) 17.9091 -DE/DX = 0.0 ! ! D61 D(18,6,7,20) -48.6537 -DE/DX = 0.0 ! ! D62 D(19,6,7,10) 58.2492 -DE/DX = 0.0 ! ! D63 D(19,6,7,11) 174.5591 -DE/DX = 0.0 ! ! D64 D(19,6,7,16) -17.9093 -DE/DX = 0.0 ! ! D65 D(19,6,7,17) -0.0001 -DE/DX = 0.0 ! ! D66 D(19,6,7,20) -66.5629 -DE/DX = 0.0 ! ! D67 D(22,6,7,10) 124.812 -DE/DX = 0.0 ! ! D68 D(22,6,7,11) -118.8781 -DE/DX = 0.0 ! ! D69 D(22,6,7,16) 48.6535 -DE/DX = 0.0 ! ! D70 D(22,6,7,17) 66.5627 -DE/DX = 0.0 ! ! D71 D(22,6,7,20) -0.0001 -DE/DX = 0.0 ! ! D72 D(7,6,18,2) 114.703 -DE/DX = 0.0 ! ! D73 D(7,6,18,14) 88.8434 -DE/DX = 0.0 ! ! D74 D(7,6,18,16) 0.0001 -DE/DX = 0.0 ! ! D75 D(7,6,18,23) 149.1767 -DE/DX = 0.0 ! ! D76 D(9,6,18,2) -31.4311 -DE/DX = 0.0 ! ! D77 D(9,6,18,14) -57.2907 -DE/DX = 0.0 ! ! D78 D(9,6,18,16) -146.134 -DE/DX = 0.0 ! ! D79 D(9,6,18,23) 3.0425 -DE/DX = 0.0 ! ! D80 D(7,6,22,2) -66.688 -DE/DX = 0.0 ! ! D81 D(7,6,22,14) 33.507 -DE/DX = 0.0 ! ! D82 D(7,6,22,23) -171.2893 -DE/DX = 0.0 ! ! D83 D(8,6,22,2) 58.4858 -DE/DX = 0.0 ! ! D84 D(8,6,22,14) 158.6808 -DE/DX = 0.0 ! ! D85 D(8,6,22,23) -46.1156 -DE/DX = 0.0 ! ! D86 D(9,6,22,2) 173.0992 -DE/DX = 0.0 ! ! D87 D(9,6,22,14) -86.7058 -DE/DX = 0.0 ! ! D88 D(9,6,22,23) 68.4978 -DE/DX = 0.0 ! ! D89 D(6,7,16,1) -114.7027 -DE/DX = 0.0 ! ! D90 D(6,7,16,12) -88.8433 -DE/DX = 0.0 ! ! D91 D(6,7,16,18) 0.0001 -DE/DX = 0.0 ! ! D92 D(6,7,16,21) -149.1766 -DE/DX = 0.0 ! ! D93 D(11,7,16,1) 31.4319 -DE/DX = 0.0 ! ! D94 D(11,7,16,12) 57.2913 -DE/DX = 0.0 ! ! D95 D(11,7,16,18) 146.1347 -DE/DX = 0.0 ! ! D96 D(11,7,16,21) -3.042 -DE/DX = 0.0 ! ! D97 D(6,7,20,1) 66.6881 -DE/DX = 0.0 ! ! D98 D(6,7,20,12) -33.5068 -DE/DX = 0.0 ! ! D99 D(6,7,20,21) 171.2895 -DE/DX = 0.0 ! ! D100 D(10,7,20,1) -58.4857 -DE/DX = 0.0 ! ! D101 D(10,7,20,12) -158.6806 -DE/DX = 0.0 ! ! D102 D(10,7,20,21) 46.1158 -DE/DX = 0.0 ! ! D103 D(11,7,20,1) -173.0991 -DE/DX = 0.0 ! ! D104 D(11,7,20,12) 86.706 -DE/DX = 0.0 ! ! D105 D(11,7,20,21) -68.4976 -DE/DX = 0.0 ! ! D106 D(1,12,14,2) -0.0001 -DE/DX = 0.0 ! ! D107 D(1,12,14,15) 91.8791 -DE/DX = 0.0 ! ! D108 D(1,12,14,18) -28.0816 -DE/DX = 0.0 ! ! D109 D(1,12,14,22) -73.6371 -DE/DX = 0.0 ! ! D110 D(13,12,14,2) -91.8792 -DE/DX = 0.0 ! ! D111 D(13,12,14,15) 0.0 -DE/DX = 0.0 ! ! D112 D(13,12,14,18) -119.9607 -DE/DX = 0.0 ! ! D113 D(13,12,14,22) -165.5163 -DE/DX = 0.0 ! ! D114 D(16,12,14,2) 28.0815 -DE/DX = 0.0 ! ! D115 D(16,12,14,15) 119.9607 -DE/DX = 0.0 ! ! D116 D(16,12,14,18) 0.0 -DE/DX = 0.0 ! ! D117 D(16,12,14,22) -45.5555 -DE/DX = 0.0 ! ! D118 D(20,12,14,2) 73.637 -DE/DX = 0.0 ! ! D119 D(20,12,14,15) 165.5162 -DE/DX = 0.0 ! ! D120 D(20,12,14,18) 45.5555 -DE/DX = 0.0 ! ! D121 D(20,12,14,22) 0.0 -DE/DX = 0.0 ! ! D122 D(13,12,16,7) -144.5655 -DE/DX = 0.0 ! ! D123 D(13,12,16,10) -136.3888 -DE/DX = 0.0 ! ! D124 D(13,12,16,17) -103.6737 -DE/DX = 0.0 ! ! D125 D(13,12,16,18) 123.4073 -DE/DX = 0.0 ! ! D126 D(13,12,16,21) -80.4059 -DE/DX = 0.0 ! ! D127 D(14,12,16,7) 92.0272 -DE/DX = 0.0 ! ! D128 D(14,12,16,10) 100.204 -DE/DX = 0.0 ! ! D129 D(14,12,16,17) 132.919 -DE/DX = 0.0 ! ! D130 D(14,12,16,18) 0.0001 -DE/DX = 0.0 ! ! D131 D(14,12,16,21) 156.1869 -DE/DX = 0.0 ! ! D132 D(13,12,20,7) -159.1336 -DE/DX = 0.0 ! ! D133 D(13,12,20,17) 98.08 -DE/DX = 0.0 ! ! D134 D(13,12,20,21) -4.5084 -DE/DX = 0.0 ! ! D135 D(14,12,20,7) 35.3972 -DE/DX = 0.0 ! ! D136 D(14,12,20,17) -67.3892 -DE/DX = 0.0 ! ! D137 D(14,12,20,21) -169.9776 -DE/DX = 0.0 ! ! D138 D(12,14,18,6) -92.0272 -DE/DX = 0.0 ! ! D139 D(12,14,18,8) -100.204 -DE/DX = 0.0 ! ! D140 D(12,14,18,16) 0.0001 -DE/DX = 0.0 ! ! D141 D(12,14,18,19) -132.9189 -DE/DX = 0.0 ! ! D142 D(12,14,18,23) -156.1869 -DE/DX = 0.0 ! ! D143 D(15,14,18,6) 144.5655 -DE/DX = 0.0 ! ! D144 D(15,14,18,8) 136.3887 -DE/DX = 0.0 ! ! D145 D(15,14,18,16) -123.4072 -DE/DX = 0.0 ! ! D146 D(15,14,18,19) 103.6739 -DE/DX = 0.0 ! ! D147 D(15,14,18,23) 80.4059 -DE/DX = 0.0 ! ! D148 D(12,14,22,6) -35.3972 -DE/DX = 0.0 ! ! D149 D(12,14,22,19) 67.3891 -DE/DX = 0.0 ! ! D150 D(12,14,22,23) 169.9777 -DE/DX = 0.0 ! ! D151 D(15,14,22,6) 159.1336 -DE/DX = 0.0 ! ! D152 D(15,14,22,19) -98.0801 -DE/DX = 0.0 ! ! D153 D(15,14,22,23) 4.5084 -DE/DX = 0.0 ! ! D154 D(20,16,17,7) -29.7151 -DE/DX = 0.0 ! ! D155 D(1,16,18,2) 0.0 -DE/DX = 0.0 ! ! D156 D(1,16,18,6) 133.2582 -DE/DX = 0.0 ! ! D157 D(1,16,18,8) 154.3102 -DE/DX = 0.0 ! ! D158 D(1,16,18,14) 80.5755 -DE/DX = 0.0 ! ! D159 D(1,16,18,19) -152.716 -DE/DX = 0.0 ! ! D160 D(1,16,18,22) 104.3213 -DE/DX = 0.0 ! ! D161 D(1,16,18,23) 103.0679 -DE/DX = 0.0 ! ! D162 D(7,16,18,2) -133.2583 -DE/DX = 0.0 ! ! D163 D(7,16,18,6) -0.0001 -DE/DX = 0.0 ! ! D164 D(7,16,18,8) 21.0519 -DE/DX = 0.0 ! ! D165 D(7,16,18,14) -52.6827 -DE/DX = 0.0 ! ! D166 D(7,16,18,19) 74.0257 -DE/DX = 0.0 ! ! D167 D(7,16,18,22) -28.9369 -DE/DX = 0.0 ! ! D168 D(7,16,18,23) -30.1903 -DE/DX = 0.0 ! ! D169 D(10,16,18,2) -154.3103 -DE/DX = 0.0 ! ! D170 D(10,16,18,6) -21.0521 -DE/DX = 0.0 ! ! D171 D(10,16,18,8) -0.0001 -DE/DX = 0.0 ! ! D172 D(10,16,18,14) -73.7348 -DE/DX = 0.0 ! ! D173 D(10,16,18,19) 52.9737 -DE/DX = 0.0 ! ! D174 D(10,16,18,22) -49.9889 -DE/DX = 0.0 ! ! D175 D(10,16,18,23) -51.2423 -DE/DX = 0.0 ! ! D176 D(12,16,18,2) -80.5756 -DE/DX = 0.0 ! ! D177 D(12,16,18,6) 52.6826 -DE/DX = 0.0 ! ! D178 D(12,16,18,8) 73.7346 -DE/DX = 0.0 ! ! D179 D(12,16,18,14) 0.0 -DE/DX = 0.0 ! ! D180 D(12,16,18,19) 126.7084 -DE/DX = 0.0 ! ! D181 D(12,16,18,22) 23.7458 -DE/DX = 0.0 ! ! D182 D(12,16,18,23) 22.4924 -DE/DX = 0.0 ! ! D183 D(17,16,18,2) 152.716 -DE/DX = 0.0 ! ! D184 D(17,16,18,6) -74.0258 -DE/DX = 0.0 ! ! D185 D(17,16,18,8) -52.9738 -DE/DX = 0.0 ! ! D186 D(17,16,18,14) -126.7085 -DE/DX = 0.0 ! ! D187 D(17,16,18,19) 0.0 -DE/DX = 0.0 ! ! D188 D(17,16,18,22) -102.9627 -DE/DX = 0.0 ! ! D189 D(17,16,18,23) -104.216 -DE/DX = 0.0 ! ! D190 D(20,16,18,2) -104.3215 -DE/DX = 0.0 ! ! D191 D(20,16,18,6) 28.9368 -DE/DX = 0.0 ! ! D192 D(20,16,18,8) 49.9887 -DE/DX = 0.0 ! ! D193 D(20,16,18,14) -23.7459 -DE/DX = 0.0 ! ! D194 D(20,16,18,19) 102.9625 -DE/DX = 0.0 ! ! D195 D(20,16,18,22) -0.0001 -DE/DX = 0.0 ! ! D196 D(20,16,18,23) -1.2535 -DE/DX = 0.0 ! ! D197 D(21,16,18,2) -103.0682 -DE/DX = 0.0 ! ! D198 D(21,16,18,6) 30.1901 -DE/DX = 0.0 ! ! D199 D(21,16,18,8) 51.242 -DE/DX = 0.0 ! ! D200 D(21,16,18,14) -22.4926 -DE/DX = 0.0 ! ! D201 D(21,16,18,19) 104.2158 -DE/DX = 0.0 ! ! D202 D(21,16,18,22) 1.2532 -DE/DX = 0.0 ! ! D203 D(21,16,18,23) -0.0002 -DE/DX = 0.0 ! ! D204 D(20,16,21,1) 114.5921 -DE/DX = 0.0 ! ! D205 D(22,18,19,6) 29.715 -DE/DX = 0.0 ! ! D206 D(22,18,23,2) -114.5922 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520438 -1.141803 -0.262132 2 6 0 -1.520441 1.141798 -0.262180 3 8 0 -2.098750 0.000009 0.305264 4 8 0 -1.955276 2.242341 -0.052705 5 8 0 -1.955270 -2.242339 -0.052611 6 6 0 2.395026 0.779109 -0.517043 7 6 0 2.395028 -0.779111 -0.517014 8 1 0 2.352579 1.175100 -1.537156 9 1 0 3.342254 1.142103 -0.096756 10 1 0 2.352579 -1.175141 -1.537112 11 1 0 3.342259 -1.142087 -0.096716 12 6 0 0.870152 -0.701487 1.478540 13 1 0 0.340272 -1.241173 2.258813 14 6 0 0.870149 0.701558 1.478512 15 1 0 0.340266 1.241272 2.258763 16 6 0 -0.368568 -0.697042 -1.077200 17 1 0 0.031150 -1.343013 -1.847234 18 6 0 -0.368569 0.697005 -1.077229 19 1 0 0.031148 1.342945 -1.847290 20 6 0 1.282214 -1.365543 0.327516 21 1 0 1.131587 -2.440247 0.257021 22 6 0 1.282209 1.365570 0.327461 23 1 0 1.131576 2.440270 0.256923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.283601 0.000000 3 O 1.400042 1.400042 0.000000 4 O 3.418388 1.201731 2.275254 0.000000 5 O 1.201731 3.418388 2.275254 4.484680 0.000000 6 C 4.368723 3.940479 4.634352 4.613218 5.316947 7 C 3.940480 4.368722 4.634352 5.316945 4.613220 8 H 4.689775 4.077616 4.958799 4.679766 5.695641 9 H 5.374881 4.865508 5.574095 5.410757 6.286506 10 H 4.077615 4.689769 4.958796 5.695635 4.679767 11 H 4.865509 5.374881 5.574096 6.286506 5.410759 12 C 2.989772 3.484643 3.268494 4.358197 3.563938 13 H 3.134849 3.936522 3.362397 4.769437 3.408010 14 C 3.484642 2.989772 3.268493 3.563939 4.358195 15 H 3.936519 3.134849 3.362394 3.408011 4.769432 16 C 1.479511 2.317844 2.321771 3.493881 2.440358 17 H 2.227209 3.330783 3.312617 4.474482 2.824062 18 C 2.317844 1.479511 2.321771 2.440358 3.493881 19 H 3.330783 2.227209 3.312618 2.824062 4.474482 20 C 2.872735 3.806491 3.646389 4.862380 3.375585 21 H 2.998118 4.487077 4.048735 5.617053 3.108653 22 C 3.806490 2.872733 3.646387 3.375583 4.862379 23 H 4.487075 2.998114 4.048731 3.108649 5.617050 6 7 8 9 10 6 C 0.000000 7 C 1.558221 0.000000 8 H 1.095099 2.204866 0.000000 9 H 1.098019 2.182869 1.747941 0.000000 10 H 2.204866 1.095099 2.350241 2.902361 0.000000 11 H 2.182869 1.098019 2.902359 2.284189 1.747941 12 C 2.915434 2.512669 3.848843 3.462899 3.393537 13 H 4.001116 3.484356 4.929213 4.498956 4.296835 14 C 2.512668 2.915435 3.393537 2.964263 3.848842 15 H 3.484356 4.001117 4.296835 3.817099 4.929211 16 C 3.182805 2.820994 3.334833 4.256046 2.800846 17 H 3.443940 2.770450 3.438906 4.494818 2.348061 18 C 2.820994 3.182803 2.800849 3.863891 3.334827 19 H 2.770449 3.443935 2.348063 3.750751 3.438897 20 C 2.559524 1.515086 3.328295 3.272928 2.158418 21 H 3.543968 2.225935 4.216708 4.224386 2.512017 22 C 1.515086 2.559524 2.158419 2.115109 3.328293 23 H 2.225935 3.543968 2.512016 2.587939 4.216706 11 12 13 14 15 11 H 0.000000 12 C 2.964265 0.000000 13 H 3.817101 1.086674 0.000000 14 C 3.462903 1.403046 2.159593 0.000000 15 H 4.498960 2.159593 2.482445 1.086674 0.000000 16 C 3.863890 2.840115 3.453624 3.165780 3.922774 17 H 3.750750 3.489449 4.118926 3.993091 4.861409 18 C 4.256044 3.165780 3.922775 2.840115 3.453624 19 H 4.494813 3.993091 4.861410 3.489449 4.118928 20 C 2.115109 1.391266 2.152355 2.401562 3.378235 21 H 2.587938 2.140967 2.463966 3.381025 4.264592 22 C 3.272930 2.401562 3.378235 1.391266 2.152355 23 H 4.224388 3.381025 4.264592 2.140967 2.463967 16 17 18 19 20 16 C 0.000000 17 H 1.081668 0.000000 18 C 1.394047 2.216835 0.000000 19 H 2.216835 2.685958 1.081668 0.000000 20 C 2.268304 2.509025 2.992073 3.691999 0.000000 21 H 2.658829 2.615870 3.724653 4.466725 1.087495 22 C 2.992074 3.692001 2.268304 2.509026 2.731113 23 H 3.724653 4.466727 2.658829 2.615871 3.809448 21 22 23 21 H 0.000000 22 C 3.809448 0.000000 23 H 4.880517 1.087495 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508460 1.141800 -0.206702 2 6 0 1.508459 -1.141801 -0.206702 3 8 0 2.069356 -0.000001 0.377939 4 8 0 1.936762 -2.242340 0.015843 5 8 0 1.936764 2.242339 0.015844 6 6 0 -2.397514 -0.779111 -0.579802 7 6 0 -2.397514 0.779109 -0.579805 8 1 0 -2.324254 -1.175123 -1.598158 9 1 0 -3.357014 -1.142094 -0.188330 10 1 0 -2.324251 1.175117 -1.598163 11 1 0 -3.357014 1.142095 -0.188337 12 6 0 -0.933651 0.701525 1.460928 13 1 0 -0.427595 1.241225 2.256849 14 6 0 -0.933650 -0.701521 1.460929 15 1 0 -0.427593 -1.241219 2.256851 16 6 0 0.381751 0.697024 -1.056204 17 1 0 0.005492 1.342979 -1.837981 18 6 0 0.381750 -0.697023 -1.056204 19 1 0 0.005490 -1.342978 -1.837981 20 6 0 -1.310733 1.365557 0.297961 21 1 0 -1.158041 2.440259 0.232029 22 6 0 -1.310732 -1.365556 0.297964 23 1 0 -1.158038 -2.440258 0.232033 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240725 0.8477958 0.6467480 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20129 -19.14544 -19.14544 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23151 -10.23149 -10.22562 -10.22506 -10.21707 Alpha occ. eigenvalues -- -10.21690 -10.20981 -10.20929 -1.12094 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87275 -0.81555 -0.77179 -0.77019 Alpha occ. eigenvalues -- -0.68414 -0.64120 -0.62295 -0.61480 -0.57388 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48968 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43821 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39956 -0.38853 -0.38176 -0.36456 Alpha occ. eigenvalues -- -0.35777 -0.34491 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26655 -0.24229 Alpha virt. eigenvalues -- -0.06772 -0.05260 0.01824 0.05337 0.05760 Alpha virt. eigenvalues -- 0.09716 0.10259 0.10576 0.12022 0.13758 Alpha virt. eigenvalues -- 0.14170 0.15263 0.16666 0.17507 0.17706 Alpha virt. eigenvalues -- 0.19837 0.21243 0.22065 0.22442 0.25424 Alpha virt. eigenvalues -- 0.27490 0.27657 0.30573 0.32446 0.38983 Alpha virt. eigenvalues -- 0.39924 0.42225 0.44298 0.45565 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49904 0.52376 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55882 0.56253 0.57121 0.59321 0.61786 Alpha virt. eigenvalues -- 0.62010 0.63279 0.64374 0.65599 0.67825 Alpha virt. eigenvalues -- 0.70068 0.71689 0.72985 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77520 0.78678 0.81831 0.82097 0.82294 Alpha virt. eigenvalues -- 0.82949 0.83576 0.84458 0.85551 0.86019 Alpha virt. eigenvalues -- 0.86572 0.87610 0.89303 0.90772 0.92058 Alpha virt. eigenvalues -- 0.94366 0.94390 0.97261 0.99763 1.03103 Alpha virt. eigenvalues -- 1.04348 1.04431 1.07566 1.07800 1.08168 Alpha virt. eigenvalues -- 1.14960 1.15946 1.18249 1.19680 1.23765 Alpha virt. eigenvalues -- 1.24273 1.31784 1.35085 1.35626 1.37406 Alpha virt. eigenvalues -- 1.38492 1.40378 1.43688 1.45295 1.48598 Alpha virt. eigenvalues -- 1.50210 1.51630 1.52386 1.61584 1.63364 Alpha virt. eigenvalues -- 1.69145 1.71420 1.72025 1.73008 1.76306 Alpha virt. eigenvalues -- 1.77756 1.77920 1.79648 1.80456 1.82034 Alpha virt. eigenvalues -- 1.82444 1.84879 1.85992 1.86528 1.89841 Alpha virt. eigenvalues -- 1.92883 1.95319 1.96030 1.98628 2.01079 Alpha virt. eigenvalues -- 2.04057 2.05344 2.07180 2.08686 2.08816 Alpha virt. eigenvalues -- 2.13521 2.14455 2.22479 2.22565 2.25999 Alpha virt. eigenvalues -- 2.26703 2.29474 2.29542 2.31465 2.37114 Alpha virt. eigenvalues -- 2.37561 2.38758 2.41451 2.42268 2.46729 Alpha virt. eigenvalues -- 2.52129 2.57991 2.58154 2.62353 2.64350 Alpha virt. eigenvalues -- 2.65795 2.67080 2.67364 2.69214 2.69767 Alpha virt. eigenvalues -- 2.72642 2.81355 2.83418 2.89748 2.92079 Alpha virt. eigenvalues -- 2.99341 3.03258 3.08484 3.14577 3.23701 Alpha virt. eigenvalues -- 4.03897 4.09585 4.10943 4.17763 4.30251 Alpha virt. eigenvalues -- 4.34178 4.40755 4.41733 4.50921 4.54864 Alpha virt. eigenvalues -- 4.55471 4.74086 4.93957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.305788 -0.025532 0.215517 0.000059 0.610145 0.000133 2 C -0.025532 4.305788 0.215517 0.610145 0.000059 0.000742 3 O 0.215517 0.215517 8.360725 -0.065074 -0.065074 -0.000007 4 O 0.000059 0.610145 -0.065074 7.984619 -0.000027 0.000089 5 O 0.610145 0.000059 -0.065074 -0.000027 7.984618 0.000000 6 C 0.000133 0.000742 -0.000007 0.000089 0.000000 5.061493 7 C 0.000742 0.000133 -0.000007 0.000000 0.000089 0.327561 8 H -0.000019 0.000255 0.000000 0.000004 0.000000 0.364451 9 H 0.000002 -0.000028 0.000000 -0.000001 0.000000 0.375138 10 H 0.000255 -0.000019 0.000000 0.000000 0.000004 -0.029471 11 H -0.000028 0.000002 0.000000 0.000000 -0.000001 -0.032129 12 C -0.002575 -0.000914 0.003596 0.000144 -0.002278 -0.028368 13 H 0.001553 -0.000066 -0.000306 0.000002 0.000300 -0.000087 14 C -0.000914 -0.002575 0.003596 -0.002278 0.000144 -0.031220 15 H -0.000066 0.001553 -0.000306 0.000300 0.000002 0.005056 16 C 0.325393 -0.030439 -0.099408 0.003663 -0.074189 -0.010358 17 H -0.026616 0.003712 0.002655 -0.000034 0.000418 -0.000388 18 C -0.030439 0.325394 -0.099408 -0.074189 0.003663 -0.012749 19 H 0.003712 -0.026616 0.002655 0.000418 -0.000034 -0.003138 20 C -0.005502 0.000234 -0.002031 0.000023 -0.002597 -0.031955 21 H -0.000207 -0.000021 0.000070 0.000000 0.002777 0.004711 22 C 0.000234 -0.005502 -0.002031 -0.002598 0.000023 0.372817 23 H -0.000021 -0.000207 0.000070 0.002777 0.000000 -0.045639 7 8 9 10 11 12 1 C 0.000742 -0.000019 0.000002 0.000255 -0.000028 -0.002575 2 C 0.000133 0.000255 -0.000028 -0.000019 0.000002 -0.000914 3 O -0.000007 0.000000 0.000000 0.000000 0.000000 0.003596 4 O 0.000000 0.000004 -0.000001 0.000000 0.000000 0.000144 5 O 0.000089 0.000000 0.000000 0.000004 -0.000001 -0.002278 6 C 0.327561 0.364451 0.375138 -0.029471 -0.032129 -0.028368 7 C 5.061493 -0.029471 -0.032129 0.364451 0.375138 -0.031220 8 H -0.029471 0.587027 -0.037924 -0.009551 0.004233 0.000743 9 H -0.032129 -0.037924 0.570713 0.004233 -0.011444 0.001668 10 H 0.364451 -0.009551 0.004233 0.587027 -0.037924 0.003594 11 H 0.375138 0.004233 -0.011444 -0.037924 0.570713 -0.005806 12 C -0.031220 0.000743 0.001668 0.003594 -0.005806 4.896010 13 H 0.005056 0.000012 -0.000002 -0.000151 -0.000088 0.372198 14 C -0.028368 0.003594 -0.005806 0.000743 0.001668 0.512313 15 H -0.000087 -0.000151 -0.000088 0.000012 -0.000002 -0.045388 16 C -0.012749 0.001200 0.000187 -0.005205 0.002101 -0.003745 17 H -0.003138 -0.000242 0.000014 0.004554 0.000061 0.000293 18 C -0.010359 -0.005205 0.002101 0.001200 0.000187 -0.030026 19 H -0.000388 0.004554 0.000061 -0.000242 0.000014 0.000617 20 C 0.372817 0.001400 0.001682 -0.033833 -0.035597 0.546416 21 H -0.045639 -0.000143 -0.000094 -0.001300 -0.000719 -0.038226 22 C -0.031955 -0.033833 -0.035597 0.001400 0.001682 -0.042803 23 H 0.004711 -0.001300 -0.000719 -0.000143 -0.000094 0.006672 13 14 15 16 17 18 1 C 0.001553 -0.000914 -0.000066 0.325393 -0.026616 -0.030439 2 C -0.000066 -0.002575 0.001553 -0.030439 0.003712 0.325394 3 O -0.000306 0.003596 -0.000306 -0.099408 0.002655 -0.099408 4 O 0.000002 -0.002278 0.000300 0.003663 -0.000034 -0.074189 5 O 0.000300 0.000144 0.000002 -0.074189 0.000418 0.003663 6 C -0.000087 -0.031220 0.005056 -0.010358 -0.000388 -0.012749 7 C 0.005056 -0.028368 -0.000087 -0.012749 -0.003138 -0.010359 8 H 0.000012 0.003594 -0.000151 0.001200 -0.000242 -0.005205 9 H -0.000002 -0.005806 -0.000088 0.000187 0.000014 0.002101 10 H -0.000151 0.000743 0.000012 -0.005205 0.004554 0.001200 11 H -0.000088 0.001668 -0.000002 0.002101 0.000061 0.000187 12 C 0.372198 0.512313 -0.045388 -0.003745 0.000293 -0.030026 13 H 0.557637 -0.045388 -0.006170 0.000664 -0.000073 -0.000076 14 C -0.045388 4.896010 0.372198 -0.030026 0.000617 -0.003745 15 H -0.006170 0.372198 0.557637 -0.000076 0.000007 0.000664 16 C 0.000664 -0.030026 -0.000076 5.397126 0.356131 0.368434 17 H -0.000073 0.000617 0.000007 0.356131 0.527674 -0.030383 18 C -0.000076 -0.003745 0.000664 0.368434 -0.030383 5.397126 19 H 0.000007 0.000293 -0.000073 -0.030383 -0.002602 0.356131 20 C -0.047015 -0.042803 0.005500 0.100706 -0.009879 -0.018694 21 H -0.006574 0.006672 -0.000121 -0.013644 -0.000242 0.001416 22 C 0.005500 0.546416 -0.047015 -0.018694 0.000943 0.100706 23 H -0.000121 -0.038226 -0.006574 0.001416 -0.000042 -0.013644 19 20 21 22 23 1 C 0.003712 -0.005502 -0.000207 0.000234 -0.000021 2 C -0.026616 0.000234 -0.000021 -0.005502 -0.000207 3 O 0.002655 -0.002031 0.000070 -0.002031 0.000070 4 O 0.000418 0.000023 0.000000 -0.002598 0.002777 5 O -0.000034 -0.002597 0.002777 0.000023 0.000000 6 C -0.003138 -0.031955 0.004711 0.372817 -0.045639 7 C -0.000388 0.372817 -0.045639 -0.031955 0.004711 8 H 0.004554 0.001400 -0.000143 -0.033833 -0.001300 9 H 0.000061 0.001682 -0.000094 -0.035597 -0.000719 10 H -0.000242 -0.033833 -0.001300 0.001400 -0.000143 11 H 0.000014 -0.035597 -0.000719 0.001682 -0.000094 12 C 0.000617 0.546416 -0.038226 -0.042803 0.006672 13 H 0.000007 -0.047015 -0.006574 0.005500 -0.000121 14 C 0.000293 -0.042803 0.006672 0.546416 -0.038226 15 H -0.000073 0.005500 -0.000121 -0.047015 -0.006574 16 C -0.030383 0.100706 -0.013644 -0.018694 0.001416 17 H -0.002602 -0.009879 -0.000242 0.000943 -0.000042 18 C 0.356131 -0.018694 0.001416 0.100706 -0.013644 19 H 0.527674 0.000943 -0.000042 -0.009879 -0.000242 20 C 0.000943 4.989206 0.364727 -0.021650 0.000227 21 H -0.000042 0.364727 0.559472 0.000227 -0.000004 22 C -0.009879 -0.021650 0.000227 4.989207 0.364727 23 H -0.000242 0.000227 -0.000004 0.364727 0.559472 Mulliken atomic charges: 1 1 C 0.628386 2 C 0.628386 3 O -0.470747 4 O -0.458041 5 O -0.458041 6 C -0.286681 7 C -0.286681 8 H 0.150366 9 H 0.168034 10 H 0.150366 11 H 0.168034 12 C -0.112916 13 H 0.163189 14 C -0.112916 15 H 0.163189 16 C -0.228105 17 H 0.176563 18 C -0.228105 19 H 0.176563 20 C -0.132325 21 H 0.166905 22 C -0.132325 23 H 0.166905 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.628386 2 C 0.628386 3 O -0.470747 4 O -0.458041 5 O -0.458041 6 C 0.031718 7 C 0.031718 12 C 0.050273 14 C 0.050273 16 C -0.051542 18 C -0.051542 20 C 0.034580 22 C 0.034580 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1919.8354 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9143 Y= 0.0000 Z= -1.5516 Tot= 6.1144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1728 YY= -82.0844 ZZ= -69.1610 XY= 0.0000 XZ= -0.6969 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7001 YY= -4.6116 ZZ= 8.3117 XY= 0.0000 XZ= -0.6969 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7892 YYY= 0.0000 ZZZ= 1.7474 XYY= -27.6207 XXY= 0.0000 XXZ= -9.5743 XZZ= 7.9236 YZZ= 0.0000 YYZ= -1.0015 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.6365 YYYY= -846.9282 ZZZZ= -371.7313 XXXY= -0.0001 XXXZ= -3.5633 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 14.3716 ZZZY= 0.0000 XXYY= -393.4550 XXZZ= -282.7766 YYZZ= -183.2065 XXYZ= 0.0000 YYXZ= 1.2281 ZZXY= 0.0000 N-N= 8.133789341964D+02 E-N=-3.054128916945D+03 KE= 6.071003100226D+02 1|1|UNPC-CHWS-263|FTS|RB3LYP|6-31G(d)|C10H10O3|JL5810|12-Mar-2013|0||# opt=(calcfc,ts,noeigen) rb3lyp/6-31g(d)||Endo TS DFT 6-31G optimisati on||0,1|C,-1.5204379077,-1.1418029462,-0.2621321102|C,-1.520440536,1.1 417977676,-0.262180187|O,-2.0987504948,0.0000086394,0.3052643343|O,-1. 9552755853,2.2423411545,-0.0527054582|O,-1.9552703362,-2.2423385523,-0 .052611044|C,2.3950261865,0.779109128,-0.5170429778|C,2.3950283004,-0. 7791114054,-0.5170135955|H,2.3525790216,1.1750998516,-1.5371563406|H,3 .3422544724,1.1421025368,-0.0967560287|H,2.3525792831,-1.1751406535,-1 .5371118594|H,3.3422587221,-1.1420865874,-0.0967157548|C,0.8701522708, -0.701487495,1.4785395831|H,0.3402719489,-1.2411726137,2.2588131422|C, 0.8701489242,0.7015583551,1.4785115257|H,0.3402658118,1.2412721288,2.2 587633657|C,-0.3685675974,-0.6970419922,-1.0772000134|H,0.0311501177,- 1.3430128777,-1.8472344099|C,-0.368569153,0.6970051174,-1.0772291383|H ,0.0311476383,1.342944673,-1.8472903122|C,1.2822144657,-1.3655434227,0 .3275157188|H,1.1315866535,-2.4402468766,0.2570208878|C,1.282208758,1. 3655700619,0.3274613688|H,1.1315760354,2.4402700084,0.2569233039||Vers ion=EM64W-G09RevC.01|State=1-A|HF=-612.6833967|RMSD=4.322e-009|RMSF=1. 036e-005|Dipole=2.344247,-0.0000087,-0.5398552|Quadrupole=-2.7740919,- 3.4286355,6.2027274,0.0000044,0.2473829,0.0002043|PG=C01 [X(C10H10O3)] ||@ NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE. Job cpu time: 0 days 0 hours 12 minutes 5.0 seconds. File lengths (MBytes): RWF= 138 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 13:16:28 2013.